4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide

C18H27N3O3 — CID 7922673

IUPAC4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
SMILESCCC(CC)NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H27N3O3/c1-3-15(4-2)19-18(22)14-9-10-16(17(13-14)21(23)24)20-11-7-5-6-8-12-20/h9-10,13,15H,3-8,11-12H2,1-2H3,(H,19,22)
InChIKeyZKEVTFWEQHTULQ-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.89
Rot. Bonds6

About 4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide

4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide (PubChem CID 7922673) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
PubChem CID7922673
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
SMILESCCC(CC)NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H27N3O3/c1-3-15(4-2)19-18(22)14-9-10-16(17(13-14)21(23)24)20-11-7-5-6-8-12-20/h9-10,13,15H,3-8,11-12H2,1-2H3,(H,19,22)
InChIKeyZKEVTFWEQHTULQ-UHFFFAOYSA-N
XLogP3.89
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.89
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-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 110878190
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821
2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid
CID 119199150
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
CID 46441317
4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 35919851
N-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 40930001
(2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid
CID 100650393
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide?
The IUPAC name of 4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide (CID 7922673) is 4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide.
What is the SMILES notation for 4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide?
The canonical SMILES for 4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide is CCC(CC)NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide?
The InChIKey is ZKEVTFWEQHTULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-3-15(4-2)19-18(22)14-9-10-16(17(13-14)21(23)24)20-11-7-5-6-8-12-20/h9-10,13,15H,3-8,11-12H2,1-2H3,(H,19,22).
What are the key properties of 4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide?
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide has a molecular weight of 333.43 g/mol, XLogP of 3.89, 6 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-pentan-3-ylbenzamide is sourced from PubChem (CID 7922673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).