6-(azepan-1-yl)-N-(2-methyl-3-nitrophenyl)pyridine-3-carboxamide

C19H22N4O3 — CID 36995922

IUPAC6-(azepan-1-yl)-N-(2-methyl-3-nitrophenyl)pyridine-3-carboxamide
SMILESCc1c(NC(=O)c2ccc(N3CCCCCC3)nc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O3/c1-14-16(7-6-8-17(14)23(25)26)21-19(24)15-9-10-18(20-13-15)22-11-4-2-3-5-12-22/h6-10,13H,2-5,11-12H2,1H3,(H,21,24)
InChIKeyHCNDOLSWCZUGBW-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.93
Rot. Bonds4

About 6-(azepan-1-yl)-N-(2-methyl-3-nitrophenyl)pyridine-3-carboxamide

6-(azepan-1-yl)-N-(2-methyl-3-nitrophenyl)pyridine-3-carboxamide (PubChem CID 36995922) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-(2-methyl-3-nitrophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-(2-methyl-3-nitrophenyl)pyridine-3-carboxamide
PubChem CID36995922
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name6-(azepan-1-yl)-N-(2-methyl-3-nitrophenyl)pyridine-3-carboxamide
SMILESCc1c(NC(=O)c2ccc(N3CCCCCC3)nc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O3/c1-14-16(7-6-8-17(14)23(25)26)21-19(24)15-9-10-18(20-13-15)22-11-4-2-3-5-12-22/h6-10,13H,2-5,11-12H2,1H3,(H,21,24)
InChIKeyHCNDOLSWCZUGBW-UHFFFAOYSA-N
XLogP3.93
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.93
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

N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
6-chloro-N-(2-methyl-3-nitrophenyl)pyridine-3-carboxamide
CID 9395574
4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 43924817
6-(4-acetylpiperazin-1-yl)-N-(2,3-dimethylphenyl)pyridine-3-carboxamide
CID 109155117
N-(2,3-dimethylphenyl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide
CID 109159593
6-methyl-N-(2-methyl-3-nitrophenyl)-4-piperidin-1-ylfuro[2,3-d]pyrimidine-5-carboxamide
CID 46280377
N-(2-methyl-3-nitrophenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 9011538
4-(aminomethyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 43708480
3-nitro-4-pyrrolidin-1-yl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 38854366
N-(2-methylphenyl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide
CID 109159582
6-(azepan-1-yl)-N-[2-cyano-4-(dimethylamino)-5-methylphenyl]pyridine-3-carboxamide
CID 154736849
N-[2-(2-aminoethylcarbamoyl)phenyl]-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride
CID 120603494

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-(2-methyl-3-nitrophenyl)pyridine-3-carboxamide?
The IUPAC name of 6-(azepan-1-yl)-N-(2-methyl-3-nitrophenyl)pyridine-3-carboxamide (CID 36995922) is 6-(azepan-1-yl)-N-(2-methyl-3-nitrophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(azepan-1-yl)-N-(2-methyl-3-nitrophenyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(azepan-1-yl)-N-(2-methyl-3-nitrophenyl)pyridine-3-carboxamide is Cc1c(NC(=O)c2ccc(N3CCCCCC3)nc2)cccc1[N+](=O)[O-].
What is the InChIKey of 6-(azepan-1-yl)-N-(2-methyl-3-nitrophenyl)pyridine-3-carboxamide?
The InChIKey is HCNDOLSWCZUGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-14-16(7-6-8-17(14)23(25)26)21-19(24)15-9-10-18(20-13-15)22-11-4-2-3-5-12-22/h6-10,13H,2-5,11-12H2,1H3,(H,21,24).
What are the key properties of 6-(azepan-1-yl)-N-(2-methyl-3-nitrophenyl)pyridine-3-carboxamide?
6-(azepan-1-yl)-N-(2-methyl-3-nitrophenyl)pyridine-3-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-(2-methyl-3-nitrophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 36995922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).