N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-prop-2-enylpropanamide

C25H34N2O4S — CID 4261976

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-prop-2-enylpropanamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-prop-2-enylpropanamide (PubChem CID 4261976) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-prop-2-enylpropanamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-prop-2-enylpropanamide
• PubChem CID: 4261976
• Molecular Formula: C25H34N2O4S
• Molecular Weight: 458.62 g/mol
• Exact Mass: 458.22
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-prop-2-enylpropanamide
• SMILES: C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)C(C)(C)C
• InChI: InChI=1S/C25H34N2O4S/c1-7-13-27(24(29)25(2,3)4)18-23(28)26(17-20-9-8-15-32-20)14-12-19-10-11-21(30-5)22(16-19)31-6/h7-11,15-16H,1,12-14,17-18H2,2-6H3
• InChIKey: OAGGXELYRKFKKC-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.62
LogP ≤ 5	4.40
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 N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-prop-2-enylpropanamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-prop-2-enylpropanamide (CID 4261976) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-prop-2-enylpropanamide.

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

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

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

The InChIKey is OAGGXELYRKFKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-7-13-27(24(29)25(2,3)4)18-23(28)26(17-20-9-8-15-32-20)14-12-19-10-11-21(30-5)22(16-19)31-6/h7-11,15-16H,1,12-14,17-18H2,2-6H3.

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

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-prop-2-enylpropanamide has a molecular weight of 458.62 g/mol, XLogP of 4.40, 11 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]-2,2-dimethyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 4261976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).