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

C32H41N3O6S — CID 5113840

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 5113840) 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-[(2-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 5113840
• Molecular Formula: C32H41N3O6S
• Molecular Weight: 595.76 g/mol
• Exact Mass: 595.27
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCOc1ccccc1NC(=O)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)CC1CCCO1
• InChI: InChI=1S/C32H41N3O6S/c1-5-40-28-11-7-6-10-27(28)33-32(37)35(20-25-9-8-18-41-25)22-31(36)34(21-26-14-12-23(2)42-26)17-16-24-13-15-29(38-3)30(19-24)39-4/h6-7,10-15,19,25H,5,8-9,16-18,20-22H2,1-4H3,(H,33,37)
• InChIKey: XINKYYLOJWAWIC-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-[(2-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 5113840) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-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-[(2-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is CCOc1ccccc1NC(=O)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)CC1CCCO1.

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

The InChIKey is XINKYYLOJWAWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O6S/c1-5-40-28-11-7-6-10-27(28)33-32(37)35(20-25-9-8-18-41-25)22-31(36)34(21-26-14-12-23(2)42-26)17-16-24-13-15-29(38-3)30(19-24)39-4/h6-7,10-15,19,25H,5,8-9,16-18,20-22H2,1-4H3,(H,33,37).

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-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-[(2-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 5113840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).