N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

C31H39N3O5S — CID 5036886

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 5036886) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 5036886
• Molecular Formula: C31H39N3O5S
• Molecular Weight: 565.74 g/mol
• Exact Mass: 565.26
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CCc1cccc(NC(=O)N(CC(=O)N(CCc2ccc(OC)c(OC)c2)Cc2cccs2)CC2CCCO2)c1
• InChI: InChI=1S/C31H39N3O5S/c1-4-23-8-5-9-25(18-23)32-31(36)34(20-26-10-6-16-39-26)22-30(35)33(21-27-11-7-17-40-27)15-14-24-12-13-28(37-2)29(19-24)38-3/h5,7-9,11-13,17-19,26H,4,6,10,14-16,20-22H2,1-3H3,(H,32,36)
• InChIKey: DNXJKGWUTZNDMJ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 5036886) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is CCc1cccc(NC(=O)N(CC(=O)N(CCc2ccc(OC)c(OC)c2)Cc2cccs2)CC2CCCO2)c1.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is DNXJKGWUTZNDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-4-23-8-5-9-25(18-23)32-31(36)34(20-26-10-6-16-39-26)22-30(35)33(21-27-11-7-17-40-27)15-14-24-12-13-28(37-2)29(19-24)38-3/h5,7-9,11-13,17-19,26H,4,6,10,14-16,20-22H2,1-3H3,(H,32,36).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 565.74 g/mol, XLogP of 5.61, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 5036886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).