(E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide

C26H36N2O3 — CID 70143460

About (E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide

(E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide (PubChem CID 70143460) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is (E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 70143460
• Molecular Formula: C26H36N2O3
• Molecular Weight: 424.59 g/mol
• Exact Mass: 424.27
• IUPAC Name: (E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide
• SMILES: COc1ccc(NC(=O)/C=C/c2ccc(C)c(C)c2)cc1OCCN(C(C)C)C(C)C
• InChI: InChI=1S/C26H36N2O3/c1-18(2)28(19(3)4)14-15-31-25-17-23(11-12-24(25)30-7)27-26(29)13-10-22-9-8-20(5)21(6)16-22/h8-13,16-19H,14-15H2,1-7H3,(H,27,29)/b13-10+
• InChIKey: ZJKKQJRPIPAMGT-JLHYYAGUSA-N
• XLogP: 5.46
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.59
LogP ≤ 5	5.46
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 (E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of (E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide (CID 70143460) is (E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide is COc1ccc(NC(=O)/C=C/c2ccc(C)c(C)c2)cc1OCCN(C(C)C)C(C)C.

What is the InChIKey of (E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is ZJKKQJRPIPAMGT-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-18(2)28(19(3)4)14-15-31-25-17-23(11-12-24(25)30-7)27-26(29)13-10-22-9-8-20(5)21(6)16-22/h8-13,16-19H,14-15H2,1-7H3,(H,27,29)/b13-10+.

What are the key properties of (E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide?

(E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 424.59 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 70143460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).