N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide

C20H21N3O4 — CID 26159248

IUPACN-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1cccc(C(=O)N2CCCCCC2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O4/c24-19(15-7-6-10-18(14-15)23(26)27)21-17-9-5-8-16(13-17)20(25)22-11-3-1-2-4-12-22/h5-10,13-14H,1-4,11-12H2,(H,21,24)
InChIKeyCSJYGJPZHKGMSD-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.86
Rot. Bonds4

About N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide

N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide (PubChem CID 26159248) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide
PubChem CID26159248
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1cccc(C(=O)N2CCCCCC2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O4/c24-19(15-7-6-10-18(14-15)23(26)27)21-17-9-5-8-16(13-17)20(25)22-11-3-1-2-4-12-22/h5-10,13-14H,1-4,11-12H2,(H,21,24)
InChIKeyCSJYGJPZHKGMSD-UHFFFAOYSA-N
XLogP3.86
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.86
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-[3-(azepane-1-carbonyl)phenyl]-4-nitrobenzamide
CID 26159233
N-(3-acetylphenyl)-3-(azepane-1-carbonyl)benzamide
CID 109056722
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 7304298
N-[3-(pyrrolidine-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 25049788
3-(azepane-1-carbonyl)-N-(3-fluorophenyl)benzamide
CID 109056732
N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253438
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide (CID 26159248) is N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide is O=C(Nc1cccc(C(=O)N2CCCCCC2)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide?
The InChIKey is CSJYGJPZHKGMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-19(15-7-6-10-18(14-15)23(26)27)21-17-9-5-8-16(13-17)20(25)22-11-3-1-2-4-12-22/h5-10,13-14H,1-4,11-12H2,(H,21,24).
What are the key properties of N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide?
N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide has a molecular weight of 367.41 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 26159248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).