N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methoxy-N-(oxolan-2-ylmethyl)benzamide

C30H36N2O6S — CID 4301221

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methoxy-N-(oxolan-2-ylmethyl)benzamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methoxy-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 4301221) has the molecular formula C30H36N2O6S and a molecular weight of 552.69 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methoxy-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methoxy-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 4301221
• Molecular Formula: C30H36N2O6S
• Molecular Weight: 552.69 g/mol
• Exact Mass: 552.23
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methoxy-N-(oxolan-2-ylmethyl)benzamide
• SMILES: COc1ccc(CCN(Cc2cccs2)C(=O)CN(CC2CCCO2)C(=O)c2ccccc2OC)cc1OC
• InChI: InChI=1S/C30H36N2O6S/c1-35-26-11-5-4-10-25(26)30(34)32(19-23-8-6-16-38-23)21-29(33)31(20-24-9-7-17-39-24)15-14-22-12-13-27(36-2)28(18-22)37-3/h4-5,7,9-13,17-18,23H,6,8,14-16,19-21H2,1-3H3
• InChIKey: ORENDPQDSQIFFY-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.69
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methoxy-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methoxy-N-(oxolan-2-ylmethyl)benzamide (CID 4301221) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methoxy-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methoxy-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methoxy-N-(oxolan-2-ylmethyl)benzamide is COc1ccc(CCN(Cc2cccs2)C(=O)CN(CC2CCCO2)C(=O)c2ccccc2OC)cc1OC.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methoxy-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is ORENDPQDSQIFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O6S/c1-35-26-11-5-4-10-25(26)30(34)32(19-23-8-6-16-38-23)21-29(33)31(20-24-9-7-17-39-24)15-14-22-12-13-27(36-2)28(18-22)37-3/h4-5,7,9-13,17-18,23H,6,8,14-16,19-21H2,1-3H3.

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methoxy-N-(oxolan-2-ylmethyl)benzamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methoxy-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 552.69 g/mol, XLogP of 4.67, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methoxy-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 4301221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).