3-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide

C₂₀H₂₂N₂O₄ — CID 29331459

About 3-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide

3-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide (PubChem CID 29331459) has the molecular formula C₂₀H₂₂N₂O₄ and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
• PubChem CID: 29331459
• Molecular Formula: C₂₀H₂₂N₂O₄
• Molecular Weight: 354.41 g/mol
• Exact Mass: 354.16
• IUPAC Name: 3-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2cccc(C(=O)N(C)C)c2)c(OC)c1
• InChI: InChI=1S/C20H22N2O4/c1-22(2)20(24)15-6-5-7-16(12-15)21-19(23)11-9-14-8-10-17(25-3)13-18(14)26-4/h5-13H,1-4H3,(H,21,23)/b11-9+
• InChIKey: VAUJJKFKHAJAOO-PKNBQFBNSA-N
• XLogP: 3.06
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.41
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide?

The IUPAC name of 3-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide (CID 29331459) is 3-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide is COc1ccc(/C=C/C(=O)Nc2cccc(C(=O)N(C)C)c2)c(OC)c1.

What is the InChIKey of 3-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide?

The InChIKey is VAUJJKFKHAJAOO-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-22(2)20(24)15-6-5-7-16(12-15)21-19(23)11-9-14-8-10-17(25-3)13-18(14)26-4/h5-13H,1-4H3,(H,21,23)/b11-9+.

What are the key properties of 3-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide?

3-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 354.41 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 29331459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 29331459 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.