N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C32H43N3O5S — CID 4277313

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4277313) has the molecular formula C32H43N3O5S and a molecular weight of 581.78 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 4277313
• Molecular Formula: C32H43N3O5S
• Molecular Weight: 581.78 g/mol
• Exact Mass: 581.29
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)Nc1ccccc1CC
• InChI: InChI=1S/C32H43N3O5S/c1-6-26-11-8-9-12-28(26)33-32(37)35(18-10-20-40-7-2)23-31(36)34(22-27-15-13-24(3)41-27)19-17-25-14-16-29(38-4)30(21-25)39-5/h8-9,11-16,21H,6-7,10,17-20,22-23H2,1-5H3,(H,33,37)
• InChIKey: KCBUDQKURYWVOT-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.78
LogP ≤ 5	6.17
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-[(2-ethylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 4277313) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is CCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)Nc1ccccc1CC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is KCBUDQKURYWVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O5S/c1-6-26-11-8-9-12-28(26)33-32(37)35(18-10-20-40-7-2)23-31(36)34(22-27-15-13-24(3)41-27)19-17-25-14-16-29(38-4)30(21-25)39-5/h8-9,11-16,21H,6-7,10,17-20,22-23H2,1-5H3,(H,33,37).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 581.78 g/mol, XLogP of 6.17, 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-[(2-ethylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4277313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).