N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide

C33H36N2O4S — CID 4210246

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide (PubChem CID 4210246) has the molecular formula C33H36N2O4S and a molecular weight of 556.73 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide
• PubChem CID: 4210246
• Molecular Formula: C33H36N2O4S
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.24
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide
• SMILES: COc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)c2ccc(-c3ccccc3)cc2)C(C)C)cc1OC
• InChI: InChI=1S/C33H36N2O4S/c1-24(2)35(33(37)28-15-13-27(14-16-28)26-9-6-5-7-10-26)23-32(36)34(22-29-11-8-20-40-29)19-18-25-12-17-30(38-3)31(21-25)39-4/h5-17,20-21,24H,18-19,22-23H2,1-4H3
• InChIKey: LPYHIHXUPJHALD-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide (CID 4210246) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide is COc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)c2ccc(-c3ccccc3)cc2)C(C)C)cc1OC.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide?

The InChIKey is LPYHIHXUPJHALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4S/c1-24(2)35(33(37)28-15-13-27(14-16-28)26-9-6-5-7-10-26)23-32(36)34(22-29-11-8-20-40-29)19-18-25-12-17-30(38-3)31(21-25)39-4/h5-17,20-21,24H,18-19,22-23H2,1-4H3.

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide has a molecular weight of 556.73 g/mol, XLogP of 6.55, 12 rotatable bonds, 0 hydrogen bond donors, and 5 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]-4-phenyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 4210246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).