1-oxido-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyridin-1-ium-2-carboxamide

C18H27N3O2 — CID 51116095

IUPAC1-oxido-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyridin-1-ium-2-carboxamide
SMILESO=C(NCC1(N2CCCCC2)CCCCC1)c1cccc[n+]1[O-]
InChIInChI=1S/C18H27N3O2/c22-17(16-9-3-8-14-21(16)23)19-15-18(10-4-1-5-11-18)20-12-6-2-7-13-20/h3,8-9,14H,1-2,4-7,10-13,15H2,(H,19,22)
InChIKeyRVFXSQATPMCFPG-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.24
Rot. Bonds4

About 1-oxido-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyridin-1-ium-2-carboxamide

1-oxido-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyridin-1-ium-2-carboxamide (PubChem CID 51116095) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-oxido-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name1-oxido-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyridin-1-ium-2-carboxamide
PubChem CID51116095
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-oxido-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyridin-1-ium-2-carboxamide
SMILESO=C(NCC1(N2CCCCC2)CCCCC1)c1cccc[n+]1[O-]
InChIInChI=1S/C18H27N3O2/c22-17(16-9-3-8-14-21(16)23)19-15-18(10-4-1-5-11-18)20-12-6-2-7-13-20/h3,8-9,14H,1-2,4-7,10-13,15H2,(H,19,22)
InChIKeyRVFXSQATPMCFPG-UHFFFAOYSA-N
XLogP2.24
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 111110472
4-piperidin-1-yl-N-[(1-pyrrolidin-1-ylcyclopentyl)methyl]benzamide
CID 91760256
2-pyridin-3-yl-N-[(1-pyrrolidin-1-ylcyclohexyl)methyl]acetamide
CID 91780791
5-chloro-N-[(1-piperidin-1-ylcyclohexyl)methyl]thiophene-2-carboxamide
CID 25161511
6-oxo-1-phenyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyridazine-3-carboxamide
CID 134005162
N-[(1-piperidin-1-ylcyclohexyl)methyl]-4-pyrazol-1-ylbenzamide
CID 9291996
N-[(1-piperidin-1-ylcyclohexyl)methyl]-2-(tetrazol-1-yl)benzamide
CID 55356927
N-[(1-piperidin-1-ylcyclohexyl)methyl]pyrazine-2-carboxamide
CID 17447495
2-fluoro-6-methoxy-N-[(1-pyrrolidin-1-ylcyclohexyl)methyl]benzamide
CID 91770086
2-(2-fluorophenyl)sulfanyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide
CID 4846003
4-morpholin-4-yl-N-[(1-pyrrolidin-1-ylcyclohexyl)methyl]benzamide
CID 91792119
2-chloro-5-methylsulfonyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 17478468

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyridin-1-ium-2-carboxamide?
The IUPAC name of 1-oxido-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyridin-1-ium-2-carboxamide (CID 51116095) is 1-oxido-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 1-oxido-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 1-oxido-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyridin-1-ium-2-carboxamide is O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc[n+]1[O-].
What is the InChIKey of 1-oxido-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyridin-1-ium-2-carboxamide?
The InChIKey is RVFXSQATPMCFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c22-17(16-9-3-8-14-21(16)23)19-15-18(10-4-1-5-11-18)20-12-6-2-7-13-20/h3,8-9,14H,1-2,4-7,10-13,15H2,(H,19,22).
What are the key properties of 1-oxido-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyridin-1-ium-2-carboxamide?
1-oxido-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyridin-1-ium-2-carboxamide has a molecular weight of 317.43 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 51116095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).