4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide

C25H34N2O3 — CID 94014174

IUPAC4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(CN2CCCCCC2)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H34N2O3/c1-4-22(21-13-14-23(29-2)24(17-21)30-3)26-25(28)20-11-9-19(10-12-20)18-27-15-7-5-6-8-16-27/h9-14,17,22H,4-8,15-16,18H2,1-3H3,(H,26,28)/t22-/m1/s1
InChIKeyLPDGMLACXOFFCI-JOCHJYFZSA-N
MW410.56 g/mol
LogP4.96
Rot. Bonds8

About 4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide

4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide (PubChem CID 94014174) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
PubChem CID94014174
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(CN2CCCCCC2)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H34N2O3/c1-4-22(21-13-14-23(29-2)24(17-21)30-3)26-25(28)20-11-9-19(10-12-20)18-27-15-7-5-6-8-16-27/h9-14,17,22H,4-8,15-16,18H2,1-3H3,(H,26,28)/t22-/m1/s1
InChIKeyLPDGMLACXOFFCI-JOCHJYFZSA-N
XLogP4.96
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(3,4-dimethylphenyl)propyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 94014052
4-(azepan-1-ylmethyl)-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 94024816
N-[1-(3,4-dimethoxyphenyl)propyl]-4-methoxybenzamide
CID 132651370
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide
CID 133210076
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(morpholin-4-ylmethyl)benzamide
CID 92677739
N-[1-(3,4-dimethoxyphenyl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 133231412
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 7311220
3-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-4-methoxybenzamide
CID 100648795
1-benzyl-N-[1-(3,4-dimethoxyphenyl)propyl]piperidine-4-carboxamide
CID 46766819
N-[(1S)-1-(4-methoxyphenyl)propyl]-4-(morpholin-4-ylmethyl)benzamide
CID 28579988
N-[(1S)-1-(3,4-dimethylphenyl)propyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 94014059
N-[1-(3,4-dimethoxyphenyl)propyl]-3,4-dimethylbenzamide
CID 133201858

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide?
The IUPAC name of 4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide (CID 94014174) is 4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide is CC[C@@H](NC(=O)c1ccc(CN2CCCCCC2)cc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide?
The InChIKey is LPDGMLACXOFFCI-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-4-22(21-13-14-23(29-2)24(17-21)30-3)26-25(28)20-11-9-19(10-12-20)18-27-15-7-5-6-8-16-27/h9-14,17,22H,4-8,15-16,18H2,1-3H3,(H,26,28)/t22-/m1/s1.
What are the key properties of 4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide?
4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide has a molecular weight of 410.56 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide is sourced from PubChem (CID 94014174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).