2-(1H-imidazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide

C16H19N5O3 — CID 86796873

IUPAC2-(1H-imidazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCCCC2c2ncc[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O3/c1-11-10-12(5-6-13(11)21(23)24)19-16(22)20-9-3-2-4-14(20)15-17-7-8-18-15/h5-8,10,14H,2-4,9H2,1H3,(H,17,18)(H,19,22)
InChIKeyATMJHQVHSWBALN-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.39
Rot. Bonds3

About 2-(1H-imidazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide

2-(1H-imidazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide (PubChem CID 86796873) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-(1H-imidazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name2-(1H-imidazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
PubChem CID86796873
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name2-(1H-imidazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCCCC2c2ncc[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O3/c1-11-10-12(5-6-13(11)21(23)24)19-16(22)20-9-3-2-4-14(20)15-17-7-8-18-15/h5-8,10,14H,2-4,9H2,1H3,(H,17,18)(H,19,22)
InChIKeyATMJHQVHSWBALN-UHFFFAOYSA-N
XLogP3.39
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
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

(2S)-N-(3-methyl-4-nitrophenyl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 99698277
2-(1H-imidazol-2-yl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 51107826
(2S)-2-(1H-imidazol-2-yl)-N-(2-methyl-1,3-benzoxazol-6-yl)piperidine-1-carboxamide
CID 97054065
(2R)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 99698166
2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide
CID 86796871
2-(1H-imidazol-2-yl)-N-phenylpyrrolidine-1-carboxamide
CID 75401483
2-(1H-imidazol-2-yl)-N-(3-methyl-1,2-thiazol-5-yl)piperidine-1-carboxamide
CID 71856052
(2S)-2-(1H-imidazol-2-yl)-N-(3-methyl-1,2-thiazol-5-yl)piperidine-1-carboxamide
CID 97005000
(2R)-2-(1H-imidazol-2-yl)-N-[(3S)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]piperidine-1-carboxamide
CID 97228858
2-(1H-imidazol-2-yl)-N-(2-methylquinolin-8-yl)piperidine-1-carboxamide
CID 71972132
N-(4-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 75397898
2-(1H-imidazol-2-yl)-N-(1-pyridin-2-ylpyrazol-4-yl)piperidine-1-carboxamide
CID 86778865

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide?
The IUPAC name of 2-(1H-imidazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide (CID 86796873) is 2-(1H-imidazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 2-(1H-imidazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide?
The canonical SMILES for 2-(1H-imidazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide is Cc1cc(NC(=O)N2CCCCC2c2ncc[nH]2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(1H-imidazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide?
The InChIKey is ATMJHQVHSWBALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-11-10-12(5-6-13(11)21(23)24)19-16(22)20-9-3-2-4-14(20)15-17-7-8-18-15/h5-8,10,14H,2-4,9H2,1H3,(H,17,18)(H,19,22).
What are the key properties of 2-(1H-imidazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide?
2-(1H-imidazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide has a molecular weight of 329.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 86796873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).