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

C28H30ClN3O3 — CID 4909606

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

N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enamide (PubChem CID 4909606) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 4909606
• Molecular Formula: C28H30ClN3O3
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.20
• IUPAC Name: N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enamide
• SMILES: CCCC(=O)N1CCN(c2ccc(NC(=O)C=Cc3ccc(-c4cccc(Cl)c4C)o3)cc2)CC1
• InChI: InChI=1S/C28H30ClN3O3/c1-3-5-28(34)32-18-16-31(17-19-32)22-10-8-21(9-11-22)30-27(33)15-13-23-12-14-26(35-23)24-6-4-7-25(29)20(24)2/h4,6-15H,3,5,16-19H2,1-2H3,(H,30,33)
• InChIKey: KSXQYMXJBXYNAI-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	6.01
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-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enamide (CID 4909606) is N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enamide.

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

The canonical SMILES for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enamide is CCCC(=O)N1CCN(c2ccc(NC(=O)C=Cc3ccc(-c4cccc(Cl)c4C)o3)cc2)CC1.

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

The InChIKey is KSXQYMXJBXYNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-3-5-28(34)32-18-16-31(17-19-32)22-10-8-21(9-11-22)30-27(33)15-13-23-12-14-26(35-23)24-6-4-7-25(29)20(24)2/h4,6-15H,3,5,16-19H2,1-2H3,(H,30,33).

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

N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enamide has a molecular weight of 492.02 g/mol, XLogP of 6.01, 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-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 4909606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).