4-(azepan-1-ylmethyl)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]benzamide

C25H34N2O — CID 94014120

IUPAC4-(azepan-1-ylmethyl)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(CN2CCCCCC2)cc1)c1ccc(C)cc1C
InChIInChI=1S/C25H34N2O/c1-4-24(23-14-9-19(2)17-20(23)3)26-25(28)22-12-10-21(11-13-22)18-27-15-7-5-6-8-16-27/h9-14,17,24H,4-8,15-16,18H2,1-3H3,(H,26,28)/t24-/m1/s1
InChIKeyWDKCYNINJAXTDI-XMMPIXPASA-N
MW378.56 g/mol
LogP5.56
Rot. Bonds6

About 4-(azepan-1-ylmethyl)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]benzamide

4-(azepan-1-ylmethyl)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]benzamide (PubChem CID 94014120) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]benzamide
PubChem CID94014120
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC Name4-(azepan-1-ylmethyl)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(CN2CCCCCC2)cc1)c1ccc(C)cc1C
InChIInChI=1S/C25H34N2O/c1-4-24(23-14-9-19(2)17-20(23)3)26-25(28)22-12-10-21(11-13-22)18-27-15-7-5-6-8-16-27/h9-14,17,24H,4-8,15-16,18H2,1-3H3,(H,26,28)/t24-/m1/s1
InChIKeyWDKCYNINJAXTDI-XMMPIXPASA-N
XLogP5.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2,4-dimethylphenyl)propyl]-4-(piperidin-1-ylmethyl)benzamide
CID 46766789
N-[(1R)-1-(2,4-dimethylphenyl)propyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 94014114
4-(azepan-1-ylmethyl)-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 94024816
N-[(1R)-1-(2,4-dimethylphenyl)propyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 94014092
N-[1-(5-methyl-2-pyridinyl)propyl]-4-(piperidin-1-ylmethyl)benzamide
CID 131939571
N-[(1R)-1-(3,4-dimethylphenyl)propyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 94014052
N-[(1R)-1-(2,4-dimethylphenyl)propyl]-4-(imidazol-1-ylmethyl)benzamide
CID 94014126
N-[1-(2,4-dimethylphenyl)propyl]-4-(imidazol-1-ylmethyl)benzamide
CID 46766795
N-(3-methylbutan-2-yl)-4-(piperidin-1-ylmethyl)benzamide
CID 133249904
4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 94014174
N-[1-(2,4-dimethylphenyl)propyl]-4-propan-2-yloxybenzamide
CID 132651077
1-[(3-chlorophenyl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)propyl]piperidine-4-carboxamide
CID 94014096

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]benzamide?
The IUPAC name of 4-(azepan-1-ylmethyl)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]benzamide (CID 94014120) is 4-(azepan-1-ylmethyl)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylmethyl)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]benzamide is CC[C@@H](NC(=O)c1ccc(CN2CCCCCC2)cc1)c1ccc(C)cc1C.
What is the InChIKey of 4-(azepan-1-ylmethyl)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]benzamide?
The InChIKey is WDKCYNINJAXTDI-XMMPIXPASA-N. The full InChI is InChI=1S/C25H34N2O/c1-4-24(23-14-9-19(2)17-20(23)3)26-25(28)22-12-10-21(11-13-22)18-27-15-7-5-6-8-16-27/h9-14,17,24H,4-8,15-16,18H2,1-3H3,(H,26,28)/t24-/m1/s1.
What are the key properties of 4-(azepan-1-ylmethyl)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]benzamide?
4-(azepan-1-ylmethyl)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]benzamide has a molecular weight of 378.56 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]benzamide is sourced from PubChem (CID 94014120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).