3-(4-methylphenyl)-N-[1-(4-methylphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide

C36H44N2O5 — CID 166437154

About 3-(4-methylphenyl)-N-[1-(4-methylphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide

3-(4-methylphenyl)-N-[1-(4-methylphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide (PubChem CID 166437154) has the molecular formula C36H44N2O5 and a molecular weight of 584.76 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[1-(4-methylphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)-N-[1-(4-methylphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide
• PubChem CID: 166437154
• Molecular Formula: C36H44N2O5
• Molecular Weight: 584.76 g/mol
• Exact Mass: 584.33
• IUPAC Name: 3-(4-methylphenyl)-N-[1-(4-methylphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide
• SMILES: COc1cc(N(C(=O)C#Cc2ccc(C)cc2)C(C(=O)NC(C)(C)CC(C)(C)C)c2ccc(C)cc2)cc(OC)c1OC
• InChI: InChI=1S/C36H44N2O5/c1-24-11-15-26(16-12-24)17-20-31(39)38(28-21-29(41-8)33(43-10)30(22-28)42-9)32(27-18-13-25(2)14-19-27)34(40)37-36(6,7)23-35(3,4)5/h11-16,18-19,21-22,32H,23H2,1-10H3,(H,37,40)
• InChIKey: XRDVNJSFIMEKHO-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.76
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[1-(4-methylphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide?

The IUPAC name of 3-(4-methylphenyl)-N-[1-(4-methylphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide (CID 166437154) is 3-(4-methylphenyl)-N-[1-(4-methylphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide.

What is the SMILES notation for 3-(4-methylphenyl)-N-[1-(4-methylphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide?

The canonical SMILES for 3-(4-methylphenyl)-N-[1-(4-methylphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide is COc1cc(N(C(=O)C#Cc2ccc(C)cc2)C(C(=O)NC(C)(C)CC(C)(C)C)c2ccc(C)cc2)cc(OC)c1OC.

What is the InChIKey of 3-(4-methylphenyl)-N-[1-(4-methylphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide?

The InChIKey is XRDVNJSFIMEKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O5/c1-24-11-15-26(16-12-24)17-20-31(39)38(28-21-29(41-8)33(43-10)30(22-28)42-9)32(27-18-13-25(2)14-19-27)34(40)37-36(6,7)23-35(3,4)5/h11-16,18-19,21-22,32H,23H2,1-10H3,(H,37,40).

What are the key properties of 3-(4-methylphenyl)-N-[1-(4-methylphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide?

3-(4-methylphenyl)-N-[1-(4-methylphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide has a molecular weight of 584.76 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)-N-[1-(4-methylphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide is sourced from PubChem (CID 166437154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).