4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide

C21H24ClN3O3 — CID 7494622

IUPAC4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide
SMILESCN(Cc1ccccc1Cl)C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24ClN3O3/c1-23(15-17-8-4-5-9-18(17)22)21(26)16-10-11-19(20(14-16)25(27)28)24-12-6-2-3-7-13-24/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3
InChIKeyYPEHZOXTMUTRRC-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.90
Rot. Bonds5

About 4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide

4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide (PubChem CID 7494622) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide
PubChem CID7494622
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide
SMILESCN(Cc1ccccc1Cl)C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24ClN3O3/c1-23(15-17-8-4-5-9-18(17)22)21(26)16-10-11-19(20(14-16)25(27)28)24-12-6-2-3-7-13-24/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3
InChIKeyYPEHZOXTMUTRRC-UHFFFAOYSA-N
XLogP4.90
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55861020
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 9409837
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111543108
N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
CID 27773993
N-[(3-fluorophenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 27827297
4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 25332950
2-methyl-3-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119228109
N-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 31180135
methyl 4-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoate
CID 134033381
2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid
CID 119196821
N,3,4-trimethyl-N-[(2-piperidin-1-ylphenyl)methyl]benzamide
CID 22109708
N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4593862

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide (CID 7494622) is 4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide is CN(Cc1ccccc1Cl)C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide?
The InChIKey is YPEHZOXTMUTRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-23(15-17-8-4-5-9-18(17)22)21(26)16-10-11-19(20(14-16)25(27)28)24-12-6-2-3-7-13-24/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3.
What are the key properties of 4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide?
4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide has a molecular weight of 401.89 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 7494622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).