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

C28H27N3O3 — CID 126263424

IUPAC(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)cc2)c(C)c1
InChIInChI=1S/C28H27N3O3/c1-18-5-12-26(21(4)13-18)31-28(33)23(16-29)15-22-7-10-25(11-8-22)34-17-27(32)30-24-9-6-19(2)20(3)14-24/h5-15H,17H2,1-4H3,(H,30,32)(H,31,33)/b23-15+
InChIKeyRSPQESKEFCYVFC-HZHRSRAPSA-N
MW453.54 g/mol
LogP5.48
Rot. Bonds7

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

(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 126263424) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID126263424
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)cc2)c(C)c1
InChIInChI=1S/C28H27N3O3/c1-18-5-12-26(21(4)13-18)31-28(33)23(16-29)15-22-7-10-25(11-8-22)34-17-27(32)30-24-9-6-19(2)20(3)14-24/h5-15H,17H2,1-4H3,(H,30,32)(H,31,33)/b23-15+
InChIKeyRSPQESKEFCYVFC-HZHRSRAPSA-N
XLogP5.48
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.48
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'}

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

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Related Compounds

(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126013024
(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126012692
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126264380
(E)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126272417
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126268978
N-(5-chloro-2-methylphenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 3773092
(E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126261027
(E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126266266
(E)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126270799
(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126233201
2-cyano-N-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3701687
2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide
CID 4557148

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide (CID 126263424) is (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)cc2)c(C)c1.
What is the InChIKey of (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is RSPQESKEFCYVFC-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-18-5-12-26(21(4)13-18)31-28(33)23(16-29)15-22-7-10-25(11-8-22)34-17-27(32)30-24-9-6-19(2)20(3)14-24/h5-15H,17H2,1-4H3,(H,30,32)(H,31,33)/b23-15+.
What are the key properties of (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 453.54 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126263424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).