(E)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylbut-2-enamide

C22H22N2O2 — CID 110616737

IUPAC(E)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylbut-2-enamide
SMILESC/C(=C\C(=O)NCc1cc2cc(C)c(C)cc2[nH]c1=O)c1ccccc1
InChIInChI=1S/C22H22N2O2/c1-14-9-18-12-19(22(26)24-20(18)10-15(14)2)13-23-21(25)11-16(3)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,23,25)(H,24,26)/b16-11+
InChIKeyQOXVVKLWFZNOIV-LFIBNONCSA-N
MW346.43 g/mol
LogP3.86
Rot. Bonds4

About (E)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylbut-2-enamide

(E)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylbut-2-enamide (PubChem CID 110616737) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (E)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylbut-2-enamide
PubChem CID110616737
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name(E)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylbut-2-enamide
SMILESC/C(=C\C(=O)NCc1cc2cc(C)c(C)cc2[nH]c1=O)c1ccccc1
InChIInChI=1S/C22H22N2O2/c1-14-9-18-12-19(22(26)24-20(18)10-15(14)2)13-23-21(25)11-16(3)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,23,25)(H,24,26)/b16-11+
InChIKeyQOXVVKLWFZNOIV-LFIBNONCSA-N
XLogP3.86
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylbut-2-enamide 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 (E)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylbut-2-enamide?
The IUPAC name of (E)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylbut-2-enamide (CID 110616737) is (E)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylbut-2-enamide.
What is the SMILES notation for (E)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylbut-2-enamide?
The canonical SMILES for (E)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylbut-2-enamide is C/C(=C\C(=O)NCc1cc2cc(C)c(C)cc2[nH]c1=O)c1ccccc1.
What is the InChIKey of (E)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylbut-2-enamide?
The InChIKey is QOXVVKLWFZNOIV-LFIBNONCSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-14-9-18-12-19(22(26)24-20(18)10-15(14)2)13-23-21(25)11-16(3)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,23,25)(H,24,26)/b16-11+.
What are the key properties of (E)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylbut-2-enamide?
(E)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylbut-2-enamide has a molecular weight of 346.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylbut-2-enamide is sourced from PubChem (CID 110616737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).