(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'}

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Related Compounds

(E)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)but-2-enamide
CID 110616738
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]pyridine-4-carboxamide
CID 84510401
N-benzyl-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)propanamide
CID 110331627
(E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide
CID 110615155
3-(ethylaminomethyl)-6,7-dimethyl-1H-quinolin-2-one
CID 23009284
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-(2-fluorophenoxy)acetamide
CID 110662696
methyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylamino]-4-oxobutanoate
CID 110662689
2-(3-methyl-2-oxo-1H-quinolin-6-yl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 110616680
N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]acetamide
CID 3240947
N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 69445167
N-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)benzamide
CID 23530752
N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-2-methylbenzamide
CID 4077939

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).