N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide

C20H25N3O2 — CID 14096804

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc[n+]([O-])cc1
InChIInChI=1S/C20H25N3O2/c24-20(19-9-14-23(25)15-10-19)21-11-6-17-7-12-22(13-8-17)16-18-4-2-1-3-5-18/h1-5,9-10,14-15,17H,6-8,11-13,16H2,(H,21,24)
InChIKeyWUVIXBSUJPFCEP-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.35
Rot. Bonds6

About N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide

N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 14096804) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID14096804
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc[n+]([O-])cc1
InChIInChI=1S/C20H25N3O2/c24-20(19-9-14-23(25)15-10-19)21-11-6-17-7-12-22(13-8-17)16-18-4-2-1-3-5-18/h1-5,9-10,14-15,17H,6-8,11-13,16H2,(H,21,24)
InChIKeyWUVIXBSUJPFCEP-UHFFFAOYSA-N
XLogP2.35
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.35
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 14096804) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide is O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc[n+]([O-])cc1.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is WUVIXBSUJPFCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c24-20(19-9-14-23(25)15-10-19)21-11-6-17-7-12-22(13-8-17)16-18-4-2-1-3-5-18/h1-5,9-10,14-15,17H,6-8,11-13,16H2,(H,21,24).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 14096804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).