4-chloro-N-(3,5-dimethylphenyl)-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]benzamide

C28H31ClN2O2 — CID 40736563

IUPAC4-chloro-N-(3,5-dimethylphenyl)-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]benzamide
SMILESCc1cc(C)cc(NC(=O)c2ccc(Cl)c(NC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c2)c1
InChIInChI=1S/C28H31ClN2O2/c1-17(2)12-21-6-8-22(9-7-21)20(5)27(32)31-26-16-23(10-11-25(26)29)28(33)30-24-14-18(3)13-19(4)15-24/h6-11,13-17,20H,12H2,1-5H3,(H,30,33)(H,31,32)/t20-/m0/s1
InChIKeyCTCJYIZZMUYSLF-FQEVSTJZSA-N
MW463.02 g/mol
LogP7.15
Rot. Bonds7

About 4-chloro-N-(3,5-dimethylphenyl)-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]benzamide

4-chloro-N-(3,5-dimethylphenyl)-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]benzamide (PubChem CID 40736563) has the molecular formula C28H31ClN2O2 and a molecular weight of 463.02 g/mol. Its IUPAC name is 4-chloro-N-(3,5-dimethylphenyl)-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]benzamide.

Molecular Properties

Compound Name4-chloro-N-(3,5-dimethylphenyl)-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]benzamide
PubChem CID40736563
Molecular FormulaC28H31ClN2O2
Molecular Weight463.02 g/mol
Exact Mass462.21
IUPAC Name4-chloro-N-(3,5-dimethylphenyl)-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]benzamide
SMILESCc1cc(C)cc(NC(=O)c2ccc(Cl)c(NC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c2)c1
InChIInChI=1S/C28H31ClN2O2/c1-17(2)12-21-6-8-22(9-7-21)20(5)27(32)31-26-16-23(10-11-25(26)29)28(33)30-24-14-18(3)13-19(4)15-24/h6-11,13-17,20H,12H2,1-5H3,(H,30,33)(H,31,32)/t20-/m0/s1
InChIKeyCTCJYIZZMUYSLF-FQEVSTJZSA-N
XLogP7.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-(3,5-dimethylphenyl)-3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]benzamide
CID 40736564
(2S)-N-(3,5-dimethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 1228329
N-(2,5-dimethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 4681901
N-(3-methylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 5183452
(2S)-N-(2-hydroxy-4-methylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 7313981
N,2-bis[4-(2-methylpropyl)phenyl]propanamide
CID 3436173
(2S)-N-(5-chloro-2-hydroxyphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 837870
N-(3-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide
CID 54782752
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7313989
3-bromo-4-chloro-N-(3,5-dimethylphenyl)benzamide
CID 107999218
(2S)-N-(3,4-dimethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 1228270
4-chloro-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-phenylbenzamide
CID 86885723

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,5-dimethylphenyl)-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]benzamide?
The IUPAC name of 4-chloro-N-(3,5-dimethylphenyl)-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]benzamide (CID 40736563) is 4-chloro-N-(3,5-dimethylphenyl)-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]benzamide.
What is the SMILES notation for 4-chloro-N-(3,5-dimethylphenyl)-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]benzamide?
The canonical SMILES for 4-chloro-N-(3,5-dimethylphenyl)-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]benzamide is Cc1cc(C)cc(NC(=O)c2ccc(Cl)c(NC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c2)c1.
What is the InChIKey of 4-chloro-N-(3,5-dimethylphenyl)-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]benzamide?
The InChIKey is CTCJYIZZMUYSLF-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31ClN2O2/c1-17(2)12-21-6-8-22(9-7-21)20(5)27(32)31-26-16-23(10-11-25(26)29)28(33)30-24-14-18(3)13-19(4)15-24/h6-11,13-17,20H,12H2,1-5H3,(H,30,33)(H,31,32)/t20-/m0/s1.
What are the key properties of 4-chloro-N-(3,5-dimethylphenyl)-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]benzamide?
4-chloro-N-(3,5-dimethylphenyl)-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]benzamide has a molecular weight of 463.02 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,5-dimethylphenyl)-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]benzamide is sourced from PubChem (CID 40736563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).