1-oxido-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyridin-1-ium-4-carboxamide

C15H23N3O2 — CID 60614188

IUPAC1-oxido-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyridin-1-ium-4-carboxamide
SMILESCC(C)N1CCCC(CNC(=O)c2cc[n+]([O-])cc2)C1
InChIInChI=1S/C15H23N3O2/c1-12(2)17-7-3-4-13(11-17)10-16-15(19)14-5-8-18(20)9-6-14/h5-6,8-9,12-13H,3-4,7,10-11H2,1-2H3,(H,16,19)
InChIKeyZAHDHLDHULWMJX-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.17
Rot. Bonds4

About 1-oxido-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyridin-1-ium-4-carboxamide

1-oxido-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyridin-1-ium-4-carboxamide (PubChem CID 60614188) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-oxido-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-oxido-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyridin-1-ium-4-carboxamide
PubChem CID60614188
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name1-oxido-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyridin-1-ium-4-carboxamide
SMILESCC(C)N1CCCC(CNC(=O)c2cc[n+]([O-])cc2)C1
InChIInChI=1S/C15H23N3O2/c1-12(2)17-7-3-4-13(11-17)10-16-15(19)14-5-8-18(20)9-6-14/h5-6,8-9,12-13H,3-4,7,10-11H2,1-2H3,(H,16,19)
InChIKeyZAHDHLDHULWMJX-UHFFFAOYSA-N
XLogP1.17
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.17
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-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]pyrimidine-5-carboxamide
CID 125137746
N-[2-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoylamino]ethyl]benzamide
CID 95977877
5-fluoro-2-iodo-N-[(1-propan-2-ylpiperidin-3-yl)methyl]benzamide
CID 60616293
1-(4-acetylphenyl)-3-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]urea
CID 95200748
2-amino-2-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]acetamide
CID 119866660
N-[(1-propan-2-ylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 60614096
3-(4-fluorophenoxy)-N-[(1-propan-2-ylpiperidin-3-yl)methyl]benzamide
CID 53464585
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 60598298
2-chloro-5-methylsulfanyl-N-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]benzamide
CID 94821318
2-oxo-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-pyridine-4-carboxamide
CID 103764726
2-amino-3-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]propanamide;dihydrochloride
CID 119866668
(3R)-3-(hydroxymethyl)-N-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]piperidine-1-carboxamide
CID 99970481

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-oxido-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyridin-1-ium-4-carboxamide (CID 60614188) is 1-oxido-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-oxido-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-oxido-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyridin-1-ium-4-carboxamide is CC(C)N1CCCC(CNC(=O)c2cc[n+]([O-])cc2)C1.
What is the InChIKey of 1-oxido-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyridin-1-ium-4-carboxamide?
The InChIKey is ZAHDHLDHULWMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-12(2)17-7-3-4-13(11-17)10-16-15(19)14-5-8-18(20)9-6-14/h5-6,8-9,12-13H,3-4,7,10-11H2,1-2H3,(H,16,19).
What are the key properties of 1-oxido-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyridin-1-ium-4-carboxamide?
1-oxido-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyridin-1-ium-4-carboxamide has a molecular weight of 277.37 g/mol, XLogP of 1.17, 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-propan-2-ylpiperidin-3-yl)methyl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 60614188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).