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ZINC01049670 N-(2-adamantyl)-N-ethyl-4-methylbenzamide,Canonical SMILE

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摘 要:ZINC01049670 N-(2-adamantyl)-N-ethyl-4-methylbenzamide,Canonical SMILES: CCN(C1C2CC3CC(C2)CC1C3)C(=O)C4=CC=C(C=C4)C,InChI: InChI=1/C20H27NO/c1-3-21(20(22)16-6-4-13(2)5-7-16)19-17-9-14-8-15(11-17),12-18(19)10-14/h4-7,14-15,17-19H,3,8-12H2,1-2H3,Molecu
[Synonyms]
ZINC01049670
[Structure]
ZINC01049670 N-(2-adamantyl)-N-ethyl-4-methylbenzamide,Canonical SMILE

[ Properties Computed from Structure]
Molecular Weight297.43448 [g/mol]
Molecular FormulaC20H27NO
XLogP5.2
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count3
Exact Mass297.209264
MonoIsotopic Mass297.209264
Topological Polar Surface Area20.3
Heavy Atom Count22
Formal Charge0
Complexity395
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-(2-adamantyl)-N-ethyl-4-methylbenzamide
Canonical SMILES: CCN(C1C2CC3CC(C2)CC1C3)C(=O)C4=CC=C(C=C4)C
InChI: InChI=1/C20H27NO/c1-3-21(20(22)16-6-4-13(2)5-7-16)19-17-9-14-8-15(11-17)
12-18(19)10-14/h4-7,14-15,17-19H,3,8-12H2,1-2H3

 
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