N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C32H41N3O6S — CID 4319578

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4319578) has the molecular formula C32H41N3O6S and a molecular weight of 595.76 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 4319578
• Molecular Formula: C32H41N3O6S
• Molecular Weight: 595.76 g/mol
• Exact Mass: 595.27
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCOc1ccc(NC(=O)N(CC(=O)N(CCc2ccc(OC)c(OC)c2)Cc2ccc(C)s2)CC2CCCO2)cc1
• InChI: InChI=1S/C32H41N3O6S/c1-5-40-26-12-10-25(11-13-26)33-32(37)35(20-27-7-6-18-41-27)22-31(36)34(21-28-14-8-23(2)42-28)17-16-24-9-15-29(38-3)30(19-24)39-4/h8-15,19,27H,5-7,16-18,20-22H2,1-4H3,(H,33,37)
• InChIKey: BICOCFGUXOPYJU-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.76
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 4319578) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is CCOc1ccc(NC(=O)N(CC(=O)N(CCc2ccc(OC)c(OC)c2)Cc2ccc(C)s2)CC2CCCO2)cc1.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is BICOCFGUXOPYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O6S/c1-5-40-26-12-10-25(11-13-26)33-32(37)35(20-27-7-6-18-41-27)22-31(36)34(21-28-14-8-23(2)42-28)17-16-24-9-15-29(38-3)30(19-24)39-4/h8-15,19,27H,5-7,16-18,20-22H2,1-4H3,(H,33,37).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 595.76 g/mol, XLogP of 5.76, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4319578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).