2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)-N-[(4-methoxyphenyl)methyl]benzamide

C25H31N3O3 — CID 53146004

IUPAC2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCCCC2)cc1
InChIInChI=1S/C25H31N3O3/c1-31-21-11-6-18(7-12-21)17-26-25(30)22-13-10-20(27-24(29)19-8-9-19)16-23(22)28-14-4-2-3-5-15-28/h6-7,10-13,16,19H,2-5,8-9,14-15,17H2,1H3,(H,26,30)(H,27,29)
InChIKeyZQUDOKBPYIAIQW-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.35
Rot. Bonds7

About 2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)-N-[(4-methoxyphenyl)methyl]benzamide

2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)-N-[(4-methoxyphenyl)methyl]benzamide (PubChem CID 53146004) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)-N-[(4-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)-N-[(4-methoxyphenyl)methyl]benzamide
PubChem CID53146004
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCCCC2)cc1
InChIInChI=1S/C25H31N3O3/c1-31-21-11-6-18(7-12-21)17-26-25(30)22-13-10-20(27-24(29)19-8-9-19)16-23(22)28-14-4-2-3-5-15-28/h6-7,10-13,16,19H,2-5,8-9,14-15,17H2,1H3,(H,26,30)(H,27,29)
InChIKeyZQUDOKBPYIAIQW-UHFFFAOYSA-N
XLogP4.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetamido-N-[(4-ethoxyphenyl)methyl]-2-piperidin-1-ylbenzamide
CID 53145952
N-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide
CID 53145983
N-[(4-chlorophenyl)methyl]-4-(cyclobutanecarbonylamino)-2-morpholin-4-ylbenzamide
CID 53146106
4-(cyclopropanecarbonylamino)-N-[(2,4-difluorophenyl)methyl]-2-piperidin-1-ylbenzamide
CID 53145960
5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065631
N-[3-(azepan-1-yl)-4-(piperidine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 53146022
5-(cyclobutanecarbonylamino)-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 3994769
N-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1054769
1-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109148585
N-[3-[[(4-methoxyphenyl)carbamoylamino]methyl]phenyl]cyclopropanecarboxamide
CID 30940006
N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 24683129
5-(cyclopropanecarbonylamino)-N-[3-(dimethylamino)propyl]-2-piperidin-1-ylbenzamide
CID 42757061

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)-N-[(4-methoxyphenyl)methyl]benzamide?
The IUPAC name of 2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)-N-[(4-methoxyphenyl)methyl]benzamide (CID 53146004) is 2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)-N-[(4-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)-N-[(4-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)-N-[(4-methoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCCCC2)cc1.
What is the InChIKey of 2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)-N-[(4-methoxyphenyl)methyl]benzamide?
The InChIKey is ZQUDOKBPYIAIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-31-21-11-6-18(7-12-21)17-26-25(30)22-13-10-20(27-24(29)19-8-9-19)16-23(22)28-14-4-2-3-5-15-28/h6-7,10-13,16,19H,2-5,8-9,14-15,17H2,1H3,(H,26,30)(H,27,29).
What are the key properties of 2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)-N-[(4-methoxyphenyl)methyl]benzamide?
2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)-N-[(4-methoxyphenyl)methyl]benzamide has a molecular weight of 421.54 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)-N-[(4-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 53146004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).