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

C31H41N3O5S — CID 3339441

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(4-ethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3339441) has the molecular formula C31H41N3O5S and a molecular weight of 567.75 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(4-ethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(4-ethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 3339441
• Molecular Formula: C31H41N3O5S
• Molecular Weight: 567.75 g/mol
• Exact Mass: 567.28
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(4-ethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1ccc(CC)cc1
• InChI: InChI=1S/C31H41N3O5S/c1-5-24-10-13-26(14-11-24)32-31(36)34(17-8-19-39-6-2)23-30(35)33(22-27-9-7-20-40-27)18-16-25-12-15-28(37-3)29(21-25)38-4/h7,9-15,20-21H,5-6,8,16-19,22-23H2,1-4H3,(H,32,36)
• InChIKey: KYFIDQRSQLNLDB-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.75
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(4-ethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide (CID 3339441) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(4-ethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide.

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

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(4-ethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide is CCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1ccc(CC)cc1.

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

The InChIKey is KYFIDQRSQLNLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O5S/c1-5-24-10-13-26(14-11-24)32-31(36)34(17-8-19-39-6-2)23-30(35)33(22-27-9-7-20-40-27)18-16-25-12-15-28(37-3)29(21-25)38-4/h7,9-15,20-21H,5-6,8,16-19,22-23H2,1-4H3,(H,32,36).

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(4-ethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 567.75 g/mol, XLogP of 5.86, 16 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-ethoxypropyl-[(4-ethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3339441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).