1-[(2-methyl-3-nitrophenyl)methyl]-N-pyridin-2-ylpiperidine-4-carboxamide

C19H22N4O3 — CID 47069581

IUPAC1-[(2-methyl-3-nitrophenyl)methyl]-N-pyridin-2-ylpiperidine-4-carboxamide
SMILESCc1c(CN2CCC(C(=O)Nc3ccccn3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O3/c1-14-16(5-4-6-17(14)23(25)26)13-22-11-8-15(9-12-22)19(24)21-18-7-2-3-10-20-18/h2-7,10,15H,8-9,11-13H2,1H3,(H,20,21,24)
InChIKeyCREXDSCSVUDQSF-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.15
Rot. Bonds5

About 1-[(2-methyl-3-nitrophenyl)methyl]-N-pyridin-2-ylpiperidine-4-carboxamide

1-[(2-methyl-3-nitrophenyl)methyl]-N-pyridin-2-ylpiperidine-4-carboxamide (PubChem CID 47069581) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[(2-methyl-3-nitrophenyl)methyl]-N-pyridin-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-methyl-3-nitrophenyl)methyl]-N-pyridin-2-ylpiperidine-4-carboxamide
PubChem CID47069581
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1-[(2-methyl-3-nitrophenyl)methyl]-N-pyridin-2-ylpiperidine-4-carboxamide
SMILESCc1c(CN2CCC(C(=O)Nc3ccccn3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O3/c1-14-16(5-4-6-17(14)23(25)26)13-22-11-8-15(9-12-22)19(24)21-18-7-2-3-10-20-18/h2-7,10,15H,8-9,11-13H2,1H3,(H,20,21,24)
InChIKeyCREXDSCSVUDQSF-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
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

1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-pyridin-2-ylpiperidine-4-carboxamide
CID 51128933
1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908405
4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol
CID 60506340
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 78920344
1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55994239
N-(5-chloro-2-hydroxyphenyl)-1-[(2-nitrophenyl)methyl]piperidine-4-carboxamide
CID 60512001
1-[(2-fluorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 43924798
N-(5-methyl-2-pyridinyl)-1-[3-(2-nitroanilino)-3-oxopropyl]piperidine-4-carboxamide
CID 55922961
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide
CID 38152069
1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55857531

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-nitrophenyl)methyl]-N-pyridin-2-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[(2-methyl-3-nitrophenyl)methyl]-N-pyridin-2-ylpiperidine-4-carboxamide (CID 47069581) is 1-[(2-methyl-3-nitrophenyl)methyl]-N-pyridin-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-methyl-3-nitrophenyl)methyl]-N-pyridin-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(2-methyl-3-nitrophenyl)methyl]-N-pyridin-2-ylpiperidine-4-carboxamide is Cc1c(CN2CCC(C(=O)Nc3ccccn3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-methyl-3-nitrophenyl)methyl]-N-pyridin-2-ylpiperidine-4-carboxamide?
The InChIKey is CREXDSCSVUDQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-14-16(5-4-6-17(14)23(25)26)13-22-11-8-15(9-12-22)19(24)21-18-7-2-3-10-20-18/h2-7,10,15H,8-9,11-13H2,1H3,(H,20,21,24).
What are the key properties of 1-[(2-methyl-3-nitrophenyl)methyl]-N-pyridin-2-ylpiperidine-4-carboxamide?
1-[(2-methyl-3-nitrophenyl)methyl]-N-pyridin-2-ylpiperidine-4-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-nitrophenyl)methyl]-N-pyridin-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 47069581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).