1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide

C16H18N2O2 — CID 47110917

IUPAC1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide
SMILESCCC(CNC(=O)c1cc[n+]([O-])cc1)c1ccccc1
InChIInChI=1S/C16H18N2O2/c1-2-13(14-6-4-3-5-7-14)12-17-16(19)15-8-10-18(20)11-9-15/h3-11,13H,2,12H2,1H3,(H,17,19)
InChIKeyPFDXIDQGGXHISJ-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.24
Rot. Bonds5

About 1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide

1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide (PubChem CID 47110917) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide
PubChem CID47110917
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide
SMILESCCC(CNC(=O)c1cc[n+]([O-])cc1)c1ccccc1
InChIInChI=1S/C16H18N2O2/c1-2-13(14-6-4-3-5-7-14)12-17-16(19)15-8-10-18(20)11-9-15/h3-11,13H,2,12H2,1H3,(H,17,19)
InChIKeyPFDXIDQGGXHISJ-UHFFFAOYSA-N
XLogP2.24
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-oxido-N-(2-phenylpropyl)pyridin-1-ium-4-carboxamide
CID 47098870
4-methyl-N-(2-phenylbutyl)benzamide
CID 52988708
4-ethoxy-N-(2-phenylbutyl)benzamide
CID 17462842
4-(aminomethyl)-N-(2-phenylbutyl)benzamide;hydrochloride
CID 119271718
4-(acetamidomethyl)-N-[(2S)-2-phenylbutyl]benzamide
CID 35625599
4-(diethylsulfamoyl)-N-(2-phenylbutyl)benzamide
CID 43016057
1-oxido-N-[(1R)-1-phenylethyl]pyridin-1-ium-4-carboxamide
CID 27162405
4-(methylsulfonylmethyl)-N-(2-phenylbutyl)benzamide
CID 51190386
4-(methanesulfonamido)-N-(2-phenylbutyl)benzamide
CID 46510116
N-[3-[(3,5-difluorophenyl)methoxy]-2-phenylpropyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 67196995
3,4-difluoro-N-(2-phenylbutyl)benzamide
CID 43016062
4-(1,3-dithiolan-2-yl)-N-[(2R)-2-phenylbutyl]benzamide
CID 26702921

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide (CID 47110917) is 1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide is CCC(CNC(=O)c1cc[n+]([O-])cc1)c1ccccc1.
What is the InChIKey of 1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide?
The InChIKey is PFDXIDQGGXHISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-2-13(14-6-4-3-5-7-14)12-17-16(19)15-8-10-18(20)11-9-15/h3-11,13H,2,12H2,1H3,(H,17,19).
What are the key properties of 1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide?
1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide has a molecular weight of 270.33 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 47110917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).