4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide

C20H22ClN3O3 — CID 7914727

IUPAC4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
SMILESCc1cc(Cl)ccc1NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22ClN3O3/c1-14-12-16(21)7-8-17(14)22-20(25)15-6-9-18(19(13-15)24(26)27)23-10-4-2-3-5-11-23/h6-9,12-13H,2-5,10-11H2,1H3,(H,22,25)
InChIKeyHQIYTLJYYNFRNA-UHFFFAOYSA-N
MW387.87 g/mol
LogP5.19
Rot. Bonds4

About 4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide

4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide (PubChem CID 7914727) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
PubChem CID7914727
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
SMILESCc1cc(Cl)ccc1NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22ClN3O3/c1-14-12-16(21)7-8-17(14)22-20(25)15-6-9-18(19(13-15)24(26)27)23-10-4-2-3-5-11-23/h6-9,12-13H,2-5,10-11H2,1H3,(H,22,25)
InChIKeyHQIYTLJYYNFRNA-UHFFFAOYSA-N
XLogP5.19
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.87
LogP ≤ 55.19
H-Bond Donors ≤ 51
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

4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide
CID 7922163
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17314715
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115
N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 50882389
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4211890
N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17113746
N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide
CID 19174941
N-(2-bromophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3618267
2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28673936
4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide
CID 7922524
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide (CID 7914727) is 4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide is Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide?
The InChIKey is HQIYTLJYYNFRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-14-12-16(21)7-8-17(14)22-20(25)15-6-9-18(19(13-15)24(26)27)23-10-4-2-3-5-11-23/h6-9,12-13H,2-5,10-11H2,1H3,(H,22,25).
What are the key properties of 4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide?
4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide has a molecular weight of 387.87 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 7914727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).