2-(1-pyridin-1-ium-1-ylethyl)benzamide

C14H15N2O+ — CID 66877295

IUPAC2-(1-pyridin-1-ium-1-ylethyl)benzamide
SMILESCC(c1ccccc1C(N)=O)[n+]1ccccc1
InChIInChI=1S/C14H14N2O/c1-11(16-9-5-2-6-10-16)12-7-3-4-8-13(12)14(15)17/h2-11H,1H3,(H-,15,17)/p+1
InChIKeyOJLZEDUPDIBTQL-UHFFFAOYSA-O
MW227.29 g/mol
LogP1.68
Rot. Bonds3

About 2-(1-pyridin-1-ium-1-ylethyl)benzamide

2-(1-pyridin-1-ium-1-ylethyl)benzamide (PubChem CID 66877295) has the molecular formula C14H15N2O+ and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-(1-pyridin-1-ium-1-ylethyl)benzamide.

Molecular Properties

Compound Name2-(1-pyridin-1-ium-1-ylethyl)benzamide
PubChem CID66877295
Molecular FormulaC14H15N2O+
Molecular Weight227.29 g/mol
Exact Mass227.12
IUPAC Name2-(1-pyridin-1-ium-1-ylethyl)benzamide
SMILESCC(c1ccccc1C(N)=O)[n+]1ccccc1
InChIInChI=1S/C14H14N2O/c1-11(16-9-5-2-6-10-16)12-7-3-4-8-13(12)14(15)17/h2-11H,1H3,(H-,15,17)/p+1
InChIKeyOJLZEDUPDIBTQL-UHFFFAOYSA-O
XLogP1.68
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]benzamide
CID 140559982
2-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide
CID 140800245
2-[bromo(phenyl)methyl]benzamide
CID 175221886
2-[(1S)-1-naphthalen-1-ylethyl]benzamide
CID 140522394
2-[(2-methylphenyl)-phenylmethyl]benzamide
CID 68831264
2-[(1R)-1-hydroxy-2-phenylethyl]benzamide
CID 91365302
2-[chloro(methoxy)methyl]benzamide
CID 68766878
2-(3-amino-1,2-dihydroxy-3-oxopropyl)benzamide
CID 171869290
benzene-1,2-dicarboxamide;hydrazine
CID 158131121
CID 67588186
CID 67588186
2-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 68956962
2-(1-amino-2-hydroxypropyl)benzoic acid
CID 55269220

Frequently Asked Questions

What is the IUPAC name of 2-(1-pyridin-1-ium-1-ylethyl)benzamide?
The IUPAC name of 2-(1-pyridin-1-ium-1-ylethyl)benzamide (CID 66877295) is 2-(1-pyridin-1-ium-1-ylethyl)benzamide.
What is the SMILES notation for 2-(1-pyridin-1-ium-1-ylethyl)benzamide?
The canonical SMILES for 2-(1-pyridin-1-ium-1-ylethyl)benzamide is CC(c1ccccc1C(N)=O)[n+]1ccccc1.
What is the InChIKey of 2-(1-pyridin-1-ium-1-ylethyl)benzamide?
The InChIKey is OJLZEDUPDIBTQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14N2O/c1-11(16-9-5-2-6-10-16)12-7-3-4-8-13(12)14(15)17/h2-11H,1H3,(H-,15,17)/p+1.
What are the key properties of 2-(1-pyridin-1-ium-1-ylethyl)benzamide?
2-(1-pyridin-1-ium-1-ylethyl)benzamide has a molecular weight of 227.29 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyridin-1-ium-1-ylethyl)benzamide is sourced from PubChem (CID 66877295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).