2-[butylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C27H41N3O5S — CID 4138678

About 2-[butylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[butylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4138678) has the molecular formula C27H41N3O5S and a molecular weight of 519.71 g/mol. Its IUPAC name is 2-[butylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[butylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 4138678
• Molecular Formula: C27H41N3O5S
• Molecular Weight: 519.71 g/mol
• Exact Mass: 519.28
• IUPAC Name: 2-[butylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCCCNC(=O)N(CCCOC)CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C
• InChI: InChI=1S/C27H41N3O5S/c1-6-7-13-28-27(32)30(14-8-16-33-3)20-26(31)29(19-25-21(2)12-17-36-25)15-11-22-9-10-23(34-4)24(18-22)35-5/h9-10,12,17-18H,6-8,11,13-16,19-20H2,1-5H3,(H,28,32)
• InChIKey: ZDUINZPHJNPLRY-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.71
LogP ≤ 5	4.49
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 2-[butylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[butylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4138678) is 2-[butylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

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

The canonical SMILES for 2-[butylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCCCNC(=O)N(CCCOC)CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C.

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

The InChIKey is ZDUINZPHJNPLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O5S/c1-6-7-13-28-27(32)30(14-8-16-33-3)20-26(31)29(19-25-21(2)12-17-36-25)15-11-22-9-10-23(34-4)24(18-22)35-5/h9-10,12,17-18H,6-8,11,13-16,19-20H2,1-5H3,(H,28,32).

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

2-[butylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 519.71 g/mol, XLogP of 4.49, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4138678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).