(2S)-N-benzhydryl-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]propanamide

C25H26ClN3O2 — CID 27220919

IUPAC(2S)-N-benzhydryl-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]propanamide
SMILESC[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N(C)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C25H26ClN3O2/c1-18(29(2)17-23(30)27-22-16-10-9-15-21(22)26)25(31)28-24(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,18,24H,17H2,1-2H3,(H,27,30)(H,28,31)/t18-/m0/s1
InChIKeyWZPAVKHNWJDGIP-SFHVURJKSA-N
MW435.96 g/mol
LogP4.50
Rot. Bonds8

About (2S)-N-benzhydryl-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]propanamide

(2S)-N-benzhydryl-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]propanamide (PubChem CID 27220919) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is (2S)-N-benzhydryl-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-benzhydryl-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]propanamide
PubChem CID27220919
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name(2S)-N-benzhydryl-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]propanamide
SMILESC[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N(C)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C25H26ClN3O2/c1-18(29(2)17-23(30)27-22-16-10-9-15-21(22)26)25(31)28-24(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,18,24H,17H2,1-2H3,(H,27,30)(H,28,31)/t18-/m0/s1
InChIKeyWZPAVKHNWJDGIP-SFHVURJKSA-N
XLogP4.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-cyclopropylpropanamide
CID 18196276
2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide
CID 46561666
2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide
CID 46561720
(2R)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-ethyl-N-phenylpropanamide
CID 8842834
(2R)-N-(3-acetylphenyl)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]propanamide
CID 9037867
N-benzhydryl-2-[(2,3-dichlorophenyl)methyl-methylamino]propanamide
CID 42911455
2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(4-phenylmethoxyphenyl)propanamide
CID 46561691
1-benzhydryl-3-(2-chlorophenyl)urea
CID 108867386
2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-quinolin-5-ylpropanamide
CID 42890733
2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1-phenylbutyl)propanamide
CID 60516440
(2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide
CID 9348098
(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 8842766

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzhydryl-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]propanamide?
The IUPAC name of (2S)-N-benzhydryl-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]propanamide (CID 27220919) is (2S)-N-benzhydryl-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]propanamide.
What is the SMILES notation for (2S)-N-benzhydryl-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]propanamide?
The canonical SMILES for (2S)-N-benzhydryl-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]propanamide is C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N(C)CC(=O)Nc1ccccc1Cl.
What is the InChIKey of (2S)-N-benzhydryl-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]propanamide?
The InChIKey is WZPAVKHNWJDGIP-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-18(29(2)17-23(30)27-22-16-10-9-15-21(22)26)25(31)28-24(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,18,24H,17H2,1-2H3,(H,27,30)(H,28,31)/t18-/m0/s1.
What are the key properties of (2S)-N-benzhydryl-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]propanamide?
(2S)-N-benzhydryl-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]propanamide has a molecular weight of 435.96 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzhydryl-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]propanamide is sourced from PubChem (CID 27220919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).