4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide

C22H27N3O3 — CID 7922524

IUPAC4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccccc1NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H27N3O3/c1-16(2)18-9-5-6-10-19(18)23-22(26)17-11-12-20(21(15-17)25(27)28)24-13-7-3-4-8-14-24/h5-6,9-12,15-16H,3-4,7-8,13-14H2,1-2H3,(H,23,26)
InChIKeyIMGZSSFLQRUULD-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.35
Rot. Bonds5

About 4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide

4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide (PubChem CID 7922524) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide
PubChem CID7922524
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccccc1NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H27N3O3/c1-16(2)18-9-5-6-10-19(18)23-22(26)17-11-12-20(21(15-17)25(27)28)24-13-7-3-4-8-14-24/h5-6,9-12,15-16H,3-4,7-8,13-14H2,1-2H3,(H,23,26)
InChIKeyIMGZSSFLQRUULD-UHFFFAOYSA-N
XLogP5.35
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.35
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

N-(2-bromophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3618267
4-(azepan-1-yl)-N-(2-carbamoylphenyl)-3-nitrobenzamide
CID 27687727
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
N-naphthalen-1-yl-3-nitro-4-piperidin-1-ylbenzamide
CID 2980005
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
N-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 4812370
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115
3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3761996
ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 7922521
N-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510249
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide?
The IUPAC name of 4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide (CID 7922524) is 4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide?
The canonical SMILES for 4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide is CC(C)c1ccccc1NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide?
The InChIKey is IMGZSSFLQRUULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16(2)18-9-5-6-10-19(18)23-22(26)17-11-12-20(21(15-17)25(27)28)24-13-7-3-4-8-14-24/h5-6,9-12,15-16H,3-4,7-8,13-14H2,1-2H3,(H,23,26).
What are the key properties of 4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide?
4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide has a molecular weight of 381.48 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 7922524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).