N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C29H37N3O4S — CID 4206527

About N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4206527) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 4206527
• Molecular Formula: C29H37N3O4S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.25
• IUPAC Name: N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)Nc1ccccc1OCC
• InChI: InChI=1S/C29H37N3O4S/c1-4-35-18-11-17-31(29(34)30-25-14-9-10-15-26(25)36-5-2)22-28(33)32(20-24-12-7-6-8-13-24)21-27-23(3)16-19-37-27/h6-10,12-16,19H,4-5,11,17-18,20-22H2,1-3H3,(H,30,34)
• InChIKey: BYYCPAYCGWJCJE-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4206527) is N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)Nc1ccccc1OCC.

What is the InChIKey of N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is BYYCPAYCGWJCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-4-35-18-11-17-31(29(34)30-25-14-9-10-15-26(25)36-5-2)22-28(33)32(20-24-12-7-6-8-13-24)21-27-23(3)16-19-37-27/h6-10,12-16,19H,4-5,11,17-18,20-22H2,1-3H3,(H,30,34).

What are the key properties of N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 523.70 g/mol, XLogP of 5.94, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4206527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).