N-[2-(benzhydrylamino)-1-(2,4-dichlorophenyl)-2-oxoethyl]-2-phenylquinoline-4-carboxamide

C37H27Cl2N3O2 — CID 3313797

IUPACN-[2-(benzhydrylamino)-1-(2,4-dichlorophenyl)-2-oxoethyl]-2-phenylquinoline-4-carboxamide
SMILESO=C(NC(C(=O)NC(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C37H27Cl2N3O2/c38-27-20-21-29(31(39)22-27)35(37(44)41-34(25-14-6-2-7-15-25)26-16-8-3-9-17-26)42-36(43)30-23-33(24-12-4-1-5-13-24)40-32-19-11-10-18-28(30)32/h1-23,34-35H,(H,41,44)(H,42,43)
InChIKeyKNUOKXBIUFQKLA-UHFFFAOYSA-N
MW616.55 g/mol
LogP8.59
Rot. Bonds8

About N-[2-(benzhydrylamino)-1-(2,4-dichlorophenyl)-2-oxoethyl]-2-phenylquinoline-4-carboxamide

N-[2-(benzhydrylamino)-1-(2,4-dichlorophenyl)-2-oxoethyl]-2-phenylquinoline-4-carboxamide (PubChem CID 3313797) has the molecular formula C37H27Cl2N3O2 and a molecular weight of 616.55 g/mol. Its IUPAC name is N-[2-(benzhydrylamino)-1-(2,4-dichlorophenyl)-2-oxoethyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(benzhydrylamino)-1-(2,4-dichlorophenyl)-2-oxoethyl]-2-phenylquinoline-4-carboxamide
PubChem CID3313797
Molecular FormulaC37H27Cl2N3O2
Molecular Weight616.55 g/mol
Exact Mass615.15
IUPAC NameN-[2-(benzhydrylamino)-1-(2,4-dichlorophenyl)-2-oxoethyl]-2-phenylquinoline-4-carboxamide
SMILESO=C(NC(C(=O)NC(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C37H27Cl2N3O2/c38-27-20-21-29(31(39)22-27)35(37(44)41-34(25-14-6-2-7-15-25)26-16-8-3-9-17-26)42-36(43)30-23-33(24-12-4-1-5-13-24)40-32-19-11-10-18-28(30)32/h1-23,34-35H,(H,41,44)(H,42,43)
InChIKeyKNUOKXBIUFQKLA-UHFFFAOYSA-N
XLogP8.59
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.55
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(dimethylamino)-2-oxo-1-phenylethyl]-2-phenylquinoline-4-carboxamide
CID 10621487
5-chloro-2-hydroxy-N-[(1S)-1-phenylethyl]benzamide;2-phenyl-N-[(1S)-1-phenylethyl]quinoline-4-carboxamide
CID 159321115
methyl (2R)-2-phenyl-2-[(2-phenylquinoline-4-carbonyl)amino]acetate
CID 6604858
N-[1-[2-[2-(4-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-1-oxopropan-2-yl]acetamide
CID 24644519
N-[2-[(2-aminophenyl)methylamino]-2-oxo-1-phenylethyl]-2-phenylquinoline-4-carboxamide
CID 67208958
N-[1-(2,4-dichlorophenyl)ethyl]-2-phenyl-1,8-naphthyridine-4-carboxamide
CID 140502926
2-(4-chlorophenyl)-N-[2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 5115230
N-[(5-methylfuran-2-yl)-phenylmethyl]-2-phenylquinoline-4-carboxamide
CID 71170471
N-(5-chloro-2-hydroxyphenyl)-2-phenylquinoline-4-carboxamide
CID 1310618
N-(2,4-dichlorophenyl)-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
CID 3264826
N-(3-hydroxy-1-phenylpropyl)-2-phenylquinoline-4-carboxamide
CID 10714925
N-(4-chloro-2-methylphenyl)-2-phenylquinoline-4-carboxamide
CID 2923025

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzhydrylamino)-1-(2,4-dichlorophenyl)-2-oxoethyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[2-(benzhydrylamino)-1-(2,4-dichlorophenyl)-2-oxoethyl]-2-phenylquinoline-4-carboxamide (CID 3313797) is N-[2-(benzhydrylamino)-1-(2,4-dichlorophenyl)-2-oxoethyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(benzhydrylamino)-1-(2,4-dichlorophenyl)-2-oxoethyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[2-(benzhydrylamino)-1-(2,4-dichlorophenyl)-2-oxoethyl]-2-phenylquinoline-4-carboxamide is O=C(NC(C(=O)NC(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of N-[2-(benzhydrylamino)-1-(2,4-dichlorophenyl)-2-oxoethyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is KNUOKXBIUFQKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27Cl2N3O2/c38-27-20-21-29(31(39)22-27)35(37(44)41-34(25-14-6-2-7-15-25)26-16-8-3-9-17-26)42-36(43)30-23-33(24-12-4-1-5-13-24)40-32-19-11-10-18-28(30)32/h1-23,34-35H,(H,41,44)(H,42,43).
What are the key properties of N-[2-(benzhydrylamino)-1-(2,4-dichlorophenyl)-2-oxoethyl]-2-phenylquinoline-4-carboxamide?
N-[2-(benzhydrylamino)-1-(2,4-dichlorophenyl)-2-oxoethyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 616.55 g/mol, XLogP of 8.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzhydrylamino)-1-(2,4-dichlorophenyl)-2-oxoethyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 3313797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).