ASN 05112276,,, Properties Computed from Structure:Molecular Weight4

[Synonyms]
ASN 05112276


Properties Computed from Structure:Molecular Weight454.99224 [g/mol]Molecular FormulaC25H31ClN4O2XLogP3.9H-Bond Donor2H-Bond Acceptor3Rotatable Bond Count8Tautomer Count4Exact Mass454.213554MonoIsotopic Mass454.213554Topological Polar Surface Area64.7Heavy Atom Count32Formal Charge0Complexity681Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 3-(3-chlorophenyl)-1-(2-diethylaminoethyl)-1-[(5,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
Canonical SMILES: CCN(CC)CCN(CC1=CC2=C(C=CC(=C2NC1=O)C)C)C(=O)NC3=CC(=CC=C3)Cl
InChI: InChI=1/C25H31ClN4O2/c1-5-29(6-2)12-13-30(25(32)27-21-9-7-8-20(26)15-21)
16-19-14-22-17(3)10-11-18(4)23(22)28-24(19)31/h7-11,14-15H,5-6,12-13,
16H2,1-4H3,(H,27,32)(H,28,31)/f/h27-28H


Compound Info:CID: 3194601  Create Date: 2005-08-10

Similar Compounds: 272 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9054088 - External ID: 3194601

Substance Vendors: 2 Links
   ASINEX ( 1 )
SID: 4178526 - External ID: ASN 05112276
   ChemSpider ( 1 )
SID: 34535369 - External ID: 2445738

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 5146148 - External ID: 3902728

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID3194601Molecular Weight454.99224 [g/mol]Molecular FormulaC25H31ClN4O2XLogP3.9H-Bond Donor2H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]

[ Properties Computed from Structure]

Molecular Weight	454.99224 [g/mol]
Molecular Formula	C25H31ClN4O2
XLogP	3.9
H-Bond Donor	2
H-Bond Acceptor	3
Rotatable Bond Count	8
Tautomer Count	4
Exact Mass	454.213554
MonoIsotopic Mass	454.213554
Topological Polar Surface Area	64.7
Heavy Atom Count	32
Formal Charge	0
Complexity	681
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

[ Descriptors Computed from Structure]
IUPAC Name: 3-(3-chlorophenyl)-1-(2-diethylaminoethyl)-1-[(5,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
Canonical SMILES: CCN(CC)CCN(CC1=CC2=C(C=CC(=C2NC1=O)C)C)C(=O)NC3=CC(=CC=C3)Cl
InChI: InChI=1/C25H31ClN4O2/c1-5-29(6-2)12-13-30(25(32)27-21-9-7-8-20(26)15-21)
16-19-14-22-17(3)10-11-18(4)23(22)28-24(19)31/h7-11,14-15H,5-6,12-13,
16H2,1-4H3,(H,27,32)(H,28,31)/f/h27-28H