(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C25H25Cl2N3O2 — CID 17111967

About (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 17111967) has the molecular formula C25H25Cl2N3O2 and a molecular weight of 470.40 g/mol. Its IUPAC name is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 17111967
• Molecular Formula: C25H25Cl2N3O2
• Molecular Weight: 470.40 g/mol
• Exact Mass: 469.13
• IUPAC Name: (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: CCN1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2)CC1
• InChI: InChI=1S/C25H25Cl2N3O2/c1-2-29-11-13-30(14-12-29)22-5-3-21(4-6-22)28-25(31)10-8-23-7-9-24(32-23)18-15-19(26)17-20(27)16-18/h3-10,15-17H,2,11-14H2,1H3,(H,28,31)/b10-8+
• InChIKey: YTQOAQGEYLYBOB-CSKARUKUSA-N
• XLogP: 6.05
• TPSA: 48.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.40
LogP ≤ 5	6.05
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 (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 17111967) is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is CCN1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2)CC1.

What is the InChIKey of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is YTQOAQGEYLYBOB-CSKARUKUSA-N. The full InChI is InChI=1S/C25H25Cl2N3O2/c1-2-29-11-13-30(14-12-29)22-5-3-21(4-6-22)28-25(31)10-8-23-7-9-24(32-23)18-15-19(26)17-20(27)16-18/h3-10,15-17H,2,11-14H2,1H3,(H,28,31)/b10-8+.

What are the key properties of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 470.40 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 17111967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).