1-[2-(4-chlorophenyl)-2-oxoethyl]-N-phenylpyridin-1-ium-3-carboxamide

C20H16ClN2O2+ — CID 2246395

IUPAC1-[2-(4-chlorophenyl)-2-oxoethyl]-N-phenylpyridin-1-ium-3-carboxamide
SMILESO=C(C[n+]1cccc(C(=O)Nc2ccccc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN2O2/c21-17-10-8-15(9-11-17)19(24)14-23-12-4-5-16(13-23)20(25)22-18-6-2-1-3-7-18/h1-13H,14H2/p+1
InChIKeyHKSPRQUYPFAAJE-UHFFFAOYSA-O
MW351.81 g/mol
LogP3.76
Rot. Bonds5

About 1-[2-(4-chlorophenyl)-2-oxoethyl]-N-phenylpyridin-1-ium-3-carboxamide

1-[2-(4-chlorophenyl)-2-oxoethyl]-N-phenylpyridin-1-ium-3-carboxamide (PubChem CID 2246395) has the molecular formula C20H16ClN2O2+ and a molecular weight of 351.81 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-oxoethyl]-N-phenylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-oxoethyl]-N-phenylpyridin-1-ium-3-carboxamide
PubChem CID2246395
Molecular FormulaC20H16ClN2O2+
Molecular Weight351.81 g/mol
Exact Mass351.09
IUPAC Name1-[2-(4-chlorophenyl)-2-oxoethyl]-N-phenylpyridin-1-ium-3-carboxamide
SMILESO=C(C[n+]1cccc(C(=O)Nc2ccccc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN2O2/c21-17-10-8-15(9-11-17)19(24)14-23-12-4-5-16(13-23)20(25)22-18-6-2-1-3-7-18/h1-13H,14H2/p+1
InChIKeyHKSPRQUYPFAAJE-UHFFFAOYSA-O
XLogP3.76
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(4-chlorophenyl)-2-oxoethyl]-N-phenylpyridin-1-ium-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-oxoethyl]-N-phenylpyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-oxoethyl]-N-phenylpyridin-1-ium-3-carboxamide (CID 2246395) is 1-[2-(4-chlorophenyl)-2-oxoethyl]-N-phenylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-oxoethyl]-N-phenylpyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-oxoethyl]-N-phenylpyridin-1-ium-3-carboxamide is O=C(C[n+]1cccc(C(=O)Nc2ccccc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-oxoethyl]-N-phenylpyridin-1-ium-3-carboxamide?
The InChIKey is HKSPRQUYPFAAJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15ClN2O2/c21-17-10-8-15(9-11-17)19(24)14-23-12-4-5-16(13-23)20(25)22-18-6-2-1-3-7-18/h1-13H,14H2/p+1.
What are the key properties of 1-[2-(4-chlorophenyl)-2-oxoethyl]-N-phenylpyridin-1-ium-3-carboxamide?
1-[2-(4-chlorophenyl)-2-oxoethyl]-N-phenylpyridin-1-ium-3-carboxamide has a molecular weight of 351.81 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-oxoethyl]-N-phenylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 2246395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).