2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one

C33H49ClN2O2 — CID 143776051

IUPAC2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one
SMILESCCCC(C)(C(=O)N[C@@H](CC)c1ccccc1)c1ccc(Cl)c(C)c1.CCCC(CCC)N1CCCC1=O
InChIInChI=1S/C22H28ClNO.C11H21NO/c1-5-14-22(4,18-12-13-19(23)16(3)15-18)21(25)24-20(6-2)17-10-8-7-9-11-17;1-3-6-10(7-4-2)12-9-5-8-11(12)13/h7-13,15,20H,5-6,14H2,1-4H3,(H,24,25);10H,3-9H2,1-2H3/t20-,22?;/m0./s1
InChIKeyVLBRULSKXLLWFU-CNAJMHLNSA-N
MW541.22 g/mol
LogP8.55
Rot. Bonds12

About 2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one

2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one (PubChem CID 143776051) has the molecular formula C33H49ClN2O2 and a molecular weight of 541.22 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one
PubChem CID143776051
Molecular FormulaC33H49ClN2O2
Molecular Weight541.22 g/mol
Exact Mass540.35
IUPAC Name2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one
SMILESCCCC(C)(C(=O)N[C@@H](CC)c1ccccc1)c1ccc(Cl)c(C)c1.CCCC(CCC)N1CCCC1=O
InChIInChI=1S/C22H28ClNO.C11H21NO/c1-5-14-22(4,18-12-13-19(23)16(3)15-18)21(25)24-20(6-2)17-10-8-7-9-11-17;1-3-6-10(7-4-2)12-9-5-8-11(12)13/h7-13,15,20H,5-6,14H2,1-4H3,(H,24,25);10H,3-9H2,1-2H3/t20-,22?;/m0./s1
InChIKeyVLBRULSKXLLWFU-CNAJMHLNSA-N
XLogP8.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.22
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one
CID 143775959
(2R)-2-(4-chloro-3-methylphenyl)-2-methyl-6-[4-[(2-oxocyclohexyl)methyl]cyclohexyl]-N-[(1R)-1-phenylpropyl]hexanamide
CID 143776060
4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide
CID 74433427
(2R)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]pentanamide
CID 143775943
N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide
CID 143775970
1-[(3R)-hexan-3-yl]pyrrolidin-2-one
CID 142812030
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7519166
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7519168
2-(aminomethyl)-N-(1-phenylpropyl)-2-propylpentanamide
CID 62305900
2-[(2S)-1,3-dioxo-2-(2-oxopyrrolidin-1-yl)-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]-6-fluorobenzoic acid
CID 87548598
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide
CID 94028099
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide
CID 56577127

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one?
The IUPAC name of 2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one (CID 143776051) is 2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one.
What is the SMILES notation for 2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one?
The canonical SMILES for 2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one is CCCC(C)(C(=O)N[C@@H](CC)c1ccccc1)c1ccc(Cl)c(C)c1.CCCC(CCC)N1CCCC1=O.
What is the InChIKey of 2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one?
The InChIKey is VLBRULSKXLLWFU-CNAJMHLNSA-N. The full InChI is InChI=1S/C22H28ClNO.C11H21NO/c1-5-14-22(4,18-12-13-19(23)16(3)15-18)21(25)24-20(6-2)17-10-8-7-9-11-17;1-3-6-10(7-4-2)12-9-5-8-11(12)13/h7-13,15,20H,5-6,14H2,1-4H3,(H,24,25);10H,3-9H2,1-2H3/t20-,22?;/m0./s1.
What are the key properties of 2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one?
2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one has a molecular weight of 541.22 g/mol, XLogP of 8.55, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one is sourced from PubChem (CID 143776051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).