1-[(4-aminophenyl)methyl]-4-[(E)-2-(3-methylphenyl)ethenyl]pyridin-2-one

C21H20N2O — CID 94758175

IUPAC1-[(4-aminophenyl)methyl]-4-[(E)-2-(3-methylphenyl)ethenyl]pyridin-2-one
SMILESCc1cccc(/C=C/c2ccn(Cc3ccc(N)cc3)c(=O)c2)c1
InChIInChI=1S/C21H20N2O/c1-16-3-2-4-17(13-16)5-6-18-11-12-23(21(24)14-18)15-19-7-9-20(22)10-8-19/h2-14H,15,22H2,1H3/b6-5+
InChIKeyNXRUMJIKCLUBGE-AATRIKPKSA-N
MW316.40 g/mol
LogP3.96
Rot. Bonds4

About 1-[(4-aminophenyl)methyl]-4-[(E)-2-(3-methylphenyl)ethenyl]pyridin-2-one

1-[(4-aminophenyl)methyl]-4-[(E)-2-(3-methylphenyl)ethenyl]pyridin-2-one (PubChem CID 94758175) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-4-[(E)-2-(3-methylphenyl)ethenyl]pyridin-2-one.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-4-[(E)-2-(3-methylphenyl)ethenyl]pyridin-2-one
PubChem CID94758175
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name1-[(4-aminophenyl)methyl]-4-[(E)-2-(3-methylphenyl)ethenyl]pyridin-2-one
SMILESCc1cccc(/C=C/c2ccn(Cc3ccc(N)cc3)c(=O)c2)c1
InChIInChI=1S/C21H20N2O/c1-16-3-2-4-17(13-16)5-6-18-11-12-23(21(24)14-18)15-19-7-9-20(22)10-8-19/h2-14H,15,22H2,1H3/b6-5+
InChIKeyNXRUMJIKCLUBGE-AATRIKPKSA-N
XLogP3.96
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[(4-aminophenyl)methyl]-4-[(E)-2-(3-methylphenyl)ethenyl]pyridin-2-one 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-[(4-aminophenyl)methyl]-4-[(E)-2-(3-methylphenyl)ethenyl]pyridin-2-one?
The IUPAC name of 1-[(4-aminophenyl)methyl]-4-[(E)-2-(3-methylphenyl)ethenyl]pyridin-2-one (CID 94758175) is 1-[(4-aminophenyl)methyl]-4-[(E)-2-(3-methylphenyl)ethenyl]pyridin-2-one.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-4-[(E)-2-(3-methylphenyl)ethenyl]pyridin-2-one?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-4-[(E)-2-(3-methylphenyl)ethenyl]pyridin-2-one is Cc1cccc(/C=C/c2ccn(Cc3ccc(N)cc3)c(=O)c2)c1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-4-[(E)-2-(3-methylphenyl)ethenyl]pyridin-2-one?
The InChIKey is NXRUMJIKCLUBGE-AATRIKPKSA-N. The full InChI is InChI=1S/C21H20N2O/c1-16-3-2-4-17(13-16)5-6-18-11-12-23(21(24)14-18)15-19-7-9-20(22)10-8-19/h2-14H,15,22H2,1H3/b6-5+.
What are the key properties of 1-[(4-aminophenyl)methyl]-4-[(E)-2-(3-methylphenyl)ethenyl]pyridin-2-one?
1-[(4-aminophenyl)methyl]-4-[(E)-2-(3-methylphenyl)ethenyl]pyridin-2-one has a molecular weight of 316.40 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-4-[(E)-2-(3-methylphenyl)ethenyl]pyridin-2-one is sourced from PubChem (CID 94758175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).