(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide

C25H27N3O — CID 99887365

IUPAC(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
SMILESCC1=CC(C)(C)N(C)c2ccc(/C=C(/C#N)C(=O)Nc3ccc(C)cc3C)cc21
InChIInChI=1S/C25H27N3O/c1-16-7-9-22(17(2)11-16)27-24(29)20(15-26)12-19-8-10-23-21(13-19)18(3)14-25(4,5)28(23)6/h7-14H,1-6H3,(H,27,29)/b20-12-
InChIKeyKOXBJIQWXFNJFV-NDENLUEZSA-N
MW385.51 g/mol
LogP5.48
Rot. Bonds3

About (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide

(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide (PubChem CID 99887365) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
PubChem CID99887365
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
SMILESCC1=CC(C)(C)N(C)c2ccc(/C=C(/C#N)C(=O)Nc3ccc(C)cc3C)cc21
InChIInChI=1S/C25H27N3O/c1-16-7-9-22(17(2)11-16)27-24(29)20(15-26)12-19-8-10-23-21(13-19)18(3)14-25(4,5)28(23)6/h7-14H,1-6H3,(H,27,29)/b20-12-
InChIKeyKOXBJIQWXFNJFV-NDENLUEZSA-N
XLogP5.48
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50864403
(E)-2-cyano-N-(2-methylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50864394
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50865313
(Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(2-methylphenyl)prop-2-enamide
CID 99888163
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide
CID 50868103
2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 4903887
(Z)-3-(4-chlorophenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2359124
4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 6957260
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132661568
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2270893
5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate
CID 2261855
2-cyano-N-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3701687

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide (CID 99887365) is (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide is CC1=CC(C)(C)N(C)c2ccc(/C=C(/C#N)C(=O)Nc3ccc(C)cc3C)cc21.
What is the InChIKey of (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?
The InChIKey is KOXBJIQWXFNJFV-NDENLUEZSA-N. The full InChI is InChI=1S/C25H27N3O/c1-16-7-9-22(17(2)11-16)27-24(29)20(15-26)12-19-8-10-23-21(13-19)18(3)14-25(4,5)28(23)6/h7-14H,1-6H3,(H,27,29)/b20-12-.
What are the key properties of (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide has a molecular weight of 385.51 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 99887365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).