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

C27H25N3O3 — CID 126013024

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

(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 126013024) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
• PubChem CID: 126013024
• Molecular Formula: C27H25N3O3
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.19
• IUPAC Name: (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)Nc3ccc(C)cc3C)cc2)cc1
• InChI: InChI=1S/C27H25N3O3/c1-18-4-9-23(10-5-18)29-26(31)17-33-24-11-7-21(8-12-24)15-22(16-28)27(32)30-25-13-6-19(2)14-20(25)3/h4-15H,17H2,1-3H3,(H,29,31)(H,30,32)/b22-15+
• InChIKey: JFOKJQUFLGWKBG-PXLXIMEGSA-N
• XLogP: 5.18
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 126013024) is (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is Cc1ccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)Nc3ccc(C)cc3C)cc2)cc1.

What is the InChIKey of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The InChIKey is JFOKJQUFLGWKBG-PXLXIMEGSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-18-4-9-23(10-5-18)29-26(31)17-33-24-11-7-21(8-12-24)15-22(16-28)27(32)30-25-13-6-19(2)14-20(25)3/h4-15H,17H2,1-3H3,(H,29,31)(H,30,32)/b22-15+.

What are the key properties of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 439.52 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126013024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).