4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide

C19H22N4O3 — CID 15994983

IUPAC4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccccn1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O3/c24-19(21-14-16-7-3-4-10-20-16)15-8-9-17(18(13-15)23(25)26)22-11-5-1-2-6-12-22/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H,21,24)
InChIKeyOYUOKMRFEQEQLC-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.30
Rot. Bonds5

About 4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide

4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 15994983) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
PubChem CID15994983
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccccn1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O3/c24-19(21-14-16-7-3-4-10-20-16)15-8-9-17(18(13-15)23(25)26)22-11-5-1-2-6-12-22/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H,21,24)
InChIKeyOYUOKMRFEQEQLC-UHFFFAOYSA-N
XLogP3.30
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 78802977
N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4593862
N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 15996919
4-chloro-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
CID 4626775
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55976892
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
3-nitro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 4572034
3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 60617220
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7921292

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide (CID 15994983) is 4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide is O=C(NCc1ccccn1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is OYUOKMRFEQEQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c24-19(21-14-16-7-3-4-10-20-16)15-8-9-17(18(13-15)23(25)26)22-11-5-1-2-6-12-22/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H,21,24).
What are the key properties of 4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide?
4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 354.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 15994983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).