(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide

C26H23N3O3 — CID 126013930

IUPAC(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
SMILESCc1ccc(NC(=O)COc2cccc(/C=C(/C#N)C(=O)Nc3ccccc3)c2)cc1C
InChIInChI=1S/C26H23N3O3/c1-18-11-12-23(13-19(18)2)28-25(30)17-32-24-10-6-7-20(15-24)14-21(16-27)26(31)29-22-8-4-3-5-9-22/h3-15H,17H2,1-2H3,(H,28,30)(H,29,31)/b21-14-
InChIKeyNWJZAGOTVUYQAJ-STZFKDTASA-N
MW425.49 g/mol
LogP4.87
Rot. Bonds7

About (Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide

(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide (PubChem CID 126013930) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
PubChem CID126013930
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
SMILESCc1ccc(NC(=O)COc2cccc(/C=C(/C#N)C(=O)Nc3ccccc3)c2)cc1C
InChIInChI=1S/C26H23N3O3/c1-18-11-12-23(13-19(18)2)28-25(30)17-32-24-10-6-7-20(15-24)14-21(16-27)26(31)29-22-8-4-3-5-9-22/h3-15H,17H2,1-2H3,(H,28,30)(H,29,31)/b21-14-
InChIKeyNWJZAGOTVUYQAJ-STZFKDTASA-N
XLogP4.87
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 124549283
(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126012692
(Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 94841572
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126264380
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126232921
methyl 4-[[(Z)-2-cyano-3-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126277453
(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 126232859
2-cyano-3-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 3284488
methyl 4-[[(Z)-2-cyano-3-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126226567
(Z)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126382021
(E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide
CID 126273579
2-cyano-3-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 5041336

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide (CID 126013930) is (Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide is Cc1ccc(NC(=O)COc2cccc(/C=C(/C#N)C(=O)Nc3ccccc3)c2)cc1C.
What is the InChIKey of (Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide?
The InChIKey is NWJZAGOTVUYQAJ-STZFKDTASA-N. The full InChI is InChI=1S/C26H23N3O3/c1-18-11-12-23(13-19(18)2)28-25(30)17-32-24-10-6-7-20(15-24)14-21(16-27)26(31)29-22-8-4-3-5-9-22/h3-15H,17H2,1-2H3,(H,28,30)(H,29,31)/b21-14-.
What are the key properties of (Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide?
(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide has a molecular weight of 425.49 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide is sourced from PubChem (CID 126013930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).