2-[(4-chlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propan-2-ylbutanamide

C29H33ClN2O2 — CID 132944232

IUPAC2-[(4-chlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33ClN2O2/c1-4-27(29(34)31-21(2)3)32(20-22-15-17-25(30)18-16-22)28(33)19-26(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,21,26-27H,4,19-20H2,1-3H3,(H,31,34)
InChIKeyJEQOBSNGJPSEFS-UHFFFAOYSA-N
MW477.05 g/mol
LogP6.19
Rot. Bonds10

About 2-[(4-chlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propan-2-ylbutanamide

2-[(4-chlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propan-2-ylbutanamide (PubChem CID 132944232) has the molecular formula C29H33ClN2O2 and a molecular weight of 477.05 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propan-2-ylbutanamide
PubChem CID132944232
Molecular FormulaC29H33ClN2O2
Molecular Weight477.05 g/mol
Exact Mass476.22
IUPAC Name2-[(4-chlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33ClN2O2/c1-4-27(29(34)31-21(2)3)32(20-22-15-17-25(30)18-16-22)28(33)19-26(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,21,26-27H,4,19-20H2,1-3H3,(H,31,34)
InChIKeyJEQOBSNGJPSEFS-UHFFFAOYSA-N
XLogP6.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.05
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-(2-methylpropyl)butanamide
CID 132986175
(2R)-2-[(4-chlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propylbutanamide
CID 100575770
2-[benzyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
CID 132669802
2-[benzyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-propan-2-ylbutanamide
CID 132665991
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]butanamide
CID 100732982
2-[benzyl(propanoyl)amino]-N-propan-2-ylbutanamide
CID 132649938
(2S)-2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-propan-2-ylbutanamide
CID 100733124
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 100698696
(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100647914
(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100647928
2-[3,3-diphenylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132668468
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-propanoylamino]butanamide
CID 100708064

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propan-2-ylbutanamide (CID 132944232) is 2-[(4-chlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propan-2-ylbutanamide?
The InChIKey is JEQOBSNGJPSEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O2/c1-4-27(29(34)31-21(2)3)32(20-22-15-17-25(30)18-16-22)28(33)19-26(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,21,26-27H,4,19-20H2,1-3H3,(H,31,34).
What are the key properties of 2-[(4-chlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propan-2-ylbutanamide?
2-[(4-chlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propan-2-ylbutanamide has a molecular weight of 477.05 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132944232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).