2-[butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C27H36N4O3 — CID 4272707

About 2-[butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 4272707) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-[butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 4272707
• Molecular Formula: C27H36N4O3
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.28
• IUPAC Name: 2-[butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: CCCCN(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(=O)Nc1ccc(C(C)C)cc1
• InChI: InChI=1S/C27H36N4O3/c1-5-6-16-30(27(33)28-23-13-11-22(12-14-23)21(2)3)20-26(32)31(19-25-10-8-17-34-25)18-24-9-7-15-29(24)4/h7-15,17,21H,5-6,16,18-20H2,1-4H3,(H,28,33)
• InChIKey: IDWGSPIHJXAXDM-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of 2-[butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 4272707) is 2-[butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for 2-[butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCCCN(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(=O)Nc1ccc(C(C)C)cc1.

What is the InChIKey of 2-[butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is IDWGSPIHJXAXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-5-6-16-30(27(33)28-23-13-11-22(12-14-23)21(2)3)20-26(32)31(19-25-10-8-17-34-25)18-24-9-7-15-29(24)4/h7-15,17,21H,5-6,16,18-20H2,1-4H3,(H,28,33).

What are the key properties of 2-[butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

2-[butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 464.61 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 4272707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).