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

C27H25N3O4 — CID 126256634

IUPAC(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)cc1
InChIInChI=1S/C27H25N3O4/c1-18-5-4-6-25(19(18)2)30-26(31)17-34-24-11-7-20(8-12-24)15-21(16-28)27(32)29-22-9-13-23(33-3)14-10-22/h4-15H,17H2,1-3H3,(H,29,32)(H,30,31)/b21-15-
InChIKeyMEBJIJOUVFOQRU-QNGOZBTKSA-N
MW455.51 g/mol
LogP4.88
Rot. Bonds8

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

(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 126256634) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID126256634
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)cc1
InChIInChI=1S/C27H25N3O4/c1-18-5-4-6-25(19(18)2)30-26(31)17-34-24-11-7-20(8-12-24)15-21(16-28)27(32)29-22-9-13-23(33-3)14-10-22/h4-15H,17H2,1-3H3,(H,29,32)(H,30,31)/b21-15-
InChIKeyMEBJIJOUVFOQRU-QNGOZBTKSA-N
XLogP4.88
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

(E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 126263528
(E)-N-benzyl-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126266541
2-cyano-3-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 3284488
(Z)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126387227
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 26476001
(E)-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126257138
(Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126379495
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 2360160
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126275379
(E)-3-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126268244
(E)-2-cyano-N-(4-ethoxyphenyl)-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126263442
methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]prop-2-enoyl]amino]benzoate
CID 126267594

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide (CID 126256634) is (Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is MEBJIJOUVFOQRU-QNGOZBTKSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-18-5-4-6-25(19(18)2)30-26(31)17-34-24-11-7-20(8-12-24)15-21(16-28)27(32)29-22-9-13-23(33-3)14-10-22/h4-15H,17H2,1-3H3,(H,29,32)(H,30,31)/b21-15-.
What are the key properties of (Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 455.51 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126256634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).