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

C32H43N3O7S — CID 3455640

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

2-[(2,4-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3455640) has the molecular formula C32H43N3O7S and a molecular weight of 613.78 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2,4-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3455640
• Molecular Formula: C32H43N3O7S
• Molecular Weight: 613.78 g/mol
• Exact Mass: 613.28
• IUPAC Name: 2-[(2,4-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)Nc1ccc(OC)cc1OC
• InChI: InChI=1S/C32H43N3O7S/c1-7-42-18-8-16-35(32(37)33-27-13-11-25(38-3)20-29(27)40-5)22-31(36)34(21-26-12-9-23(2)43-26)17-15-24-10-14-28(39-4)30(19-24)41-6/h9-14,19-20H,7-8,15-18,21-22H2,1-6H3,(H,33,37)
• InChIKey: KLMYWTYDBSTBEJ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 98.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2,4-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3455640) is 2-[(2,4-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

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

The canonical SMILES for 2-[(2,4-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is CCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)Nc1ccc(OC)cc1OC.

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

The InChIKey is KLMYWTYDBSTBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O7S/c1-7-42-18-8-16-35(32(37)33-27-13-11-25(38-3)20-29(27)40-5)22-31(36)34(21-26-12-9-23(2)43-26)17-15-24-10-14-28(39-4)30(19-24)41-6/h9-14,19-20H,7-8,15-18,21-22H2,1-6H3,(H,33,37).

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

2-[(2,4-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 613.78 g/mol, XLogP of 5.62, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3455640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).