4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylbenzamide

C31H38N2O4S — CID 4208975

About 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylbenzamide

4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylbenzamide (PubChem CID 4208975) has the molecular formula C31H38N2O4S and a molecular weight of 534.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylbenzamide
• PubChem CID: 4208975
• Molecular Formula: C31H38N2O4S
• Molecular Weight: 534.72 g/mol
• Exact Mass: 534.26
• IUPAC Name: 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylbenzamide
• SMILES: C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C31H38N2O4S/c1-7-17-33(30(35)24-11-13-25(14-12-24)31(2,3)4)22-29(34)32(21-26-9-8-19-38-26)18-16-23-10-15-27(36-5)28(20-23)37-6/h7-15,19-20H,1,16-18,21-22H2,2-6H3
• InChIKey: RNTPRFGARYYLRM-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.72
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylbenzamide?

The IUPAC name of 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylbenzamide (CID 4208975) is 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylbenzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylbenzamide?

The canonical SMILES for 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylbenzamide?

The InChIKey is RNTPRFGARYYLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4S/c1-7-17-33(30(35)24-11-13-25(14-12-24)31(2,3)4)22-29(34)32(21-26-9-8-19-38-26)18-16-23-10-15-27(36-5)28(20-23)37-6/h7-15,19-20H,1,16-18,21-22H2,2-6H3.

What are the key properties of 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylbenzamide?

4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylbenzamide has a molecular weight of 534.72 g/mol, XLogP of 5.96, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 4208975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).