N-benzyl-2-[butyl-[(3-methylphenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C27H34N4O2 — CID 3933042

About N-benzyl-2-[butyl-[(3-methylphenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

N-benzyl-2-[butyl-[(3-methylphenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 3933042) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-benzyl-2-[butyl-[(3-methylphenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[butyl-[(3-methylphenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 3933042
• Molecular Formula: C27H34N4O2
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.27
• IUPAC Name: N-benzyl-2-[butyl-[(3-methylphenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: CCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C27H34N4O2/c1-4-5-17-30(27(33)28-24-14-9-11-22(2)18-24)21-26(32)31(19-23-12-7-6-8-13-23)20-25-15-10-16-29(25)3/h6-16,18H,4-5,17,19-21H2,1-3H3,(H,28,33)
• InChIKey: PJMIETYAGXWOTG-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[butyl-[(3-methylphenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of N-benzyl-2-[butyl-[(3-methylphenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 3933042) is N-benzyl-2-[butyl-[(3-methylphenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for N-benzyl-2-[butyl-[(3-methylphenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for N-benzyl-2-[butyl-[(3-methylphenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)Nc1cccc(C)c1.

What is the InChIKey of N-benzyl-2-[butyl-[(3-methylphenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is PJMIETYAGXWOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-4-5-17-30(27(33)28-24-14-9-11-22(2)18-24)21-26(32)31(19-23-12-7-6-8-13-23)20-25-15-10-16-29(25)3/h6-16,18H,4-5,17,19-21H2,1-3H3,(H,28,33).

What are the key properties of N-benzyl-2-[butyl-[(3-methylphenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

N-benzyl-2-[butyl-[(3-methylphenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 446.60 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[butyl-[(3-methylphenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 3933042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).