N-benzyl-2-[butan-2-yl(butylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C24H35N3O2S — CID 4219702

About N-benzyl-2-[butan-2-yl(butylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[butan-2-yl(butylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4219702) has the molecular formula C24H35N3O2S and a molecular weight of 429.63 g/mol. Its IUPAC name is N-benzyl-2-[butan-2-yl(butylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[butan-2-yl(butylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 4219702
• Molecular Formula: C24H35N3O2S
• Molecular Weight: 429.63 g/mol
• Exact Mass: 429.24
• IUPAC Name: N-benzyl-2-[butan-2-yl(butylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCCCNC(=O)N(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(C)CC
• InChI: InChI=1S/C24H35N3O2S/c1-5-7-14-25-24(29)27(20(4)6-2)18-23(28)26(16-21-11-9-8-10-12-21)17-22-19(3)13-15-30-22/h8-13,15,20H,5-7,14,16-18H2,1-4H3,(H,25,29)
• InChIKey: PBIFUCIORMVFCA-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.63
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[butan-2-yl(butylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of N-benzyl-2-[butan-2-yl(butylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4219702) is N-benzyl-2-[butan-2-yl(butylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

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

The canonical SMILES for N-benzyl-2-[butan-2-yl(butylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCCCNC(=O)N(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(C)CC.

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

The InChIKey is PBIFUCIORMVFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2S/c1-5-7-14-25-24(29)27(20(4)6-2)18-23(28)26(16-21-11-9-8-10-12-21)17-22-19(3)13-15-30-22/h8-13,15,20H,5-7,14,16-18H2,1-4H3,(H,25,29).

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

N-benzyl-2-[butan-2-yl(butylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 429.63 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[butan-2-yl(butylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4219702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).