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ethyl,2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]-4-methylpent

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摘 要: ethyl,2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]-4-methylpentanoate,Canonical SMILES: CCOC(=O)C(CC(C)C)NCC1=CC=C(C=C1)N(CCCl)CCCl,InChI: InChI=1/C19H30Cl2N2O2/c1-4-25-19(24)18(13-15(2)3)22-14-16-5-7-17(8-6-16),23(11-9-20)12-10-21/h5-8,15,18,
[Synonyms]

[Structure]
 ethyl,2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]-4-methylpent

[ Properties Computed from Structure]
Molecular Weight389.3597 [g/mol]
Molecular FormulaC19H30Cl2N2O2
XLogP5.4
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count13
Exact Mass388.168434
MonoIsotopic Mass388.168434
Topological Polar Surface Area41.6
Heavy Atom Count25
Formal Charge0
Complexity355
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]-4-methylpentanoate
Canonical SMILES: CCOC(=O)C(CC(C)C)NCC1=CC=C(C=C1)N(CCCl)CCCl
InChI: InChI=1/C19H30Cl2N2O2/c1-4-25-19(24)18(13-15(2)3)22-14-16-5-7-17(8-6-16)
23(11-9-20)12-10-21/h5-8,15,18,22H,4,9-14H2,1-3H3

 
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