N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

C27H28ClN3O3 — CID 4575677

About N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 4575677) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 4575677
• Molecular Formula: C27H28ClN3O3
• Molecular Weight: 477.99 g/mol
• Exact Mass: 477.18
• IUPAC Name: N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: CCCC(=O)N1CCN(c2ccc(NC(=O)C=Cc3ccc(-c4ccc(Cl)cc4)o3)cc2)CC1
• InChI: InChI=1S/C27H28ClN3O3/c1-2-3-27(33)31-18-16-30(17-19-31)23-10-8-22(9-11-23)29-26(32)15-13-24-12-14-25(34-24)20-4-6-21(28)7-5-20/h4-15H,2-3,16-19H2,1H3,(H,29,32)
• InChIKey: ACDKFGXHKAIGCP-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.99
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (CID 4575677) is N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is CCCC(=O)N1CCN(c2ccc(NC(=O)C=Cc3ccc(-c4ccc(Cl)cc4)o3)cc2)CC1.

What is the InChIKey of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is ACDKFGXHKAIGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-2-3-27(33)31-18-16-30(17-19-31)23-10-8-22(9-11-23)29-26(32)15-13-24-12-14-25(34-24)20-4-6-21(28)7-5-20/h4-15H,2-3,16-19H2,1H3,(H,29,32).

What are the key properties of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?

N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 477.99 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 4575677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).