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

C25H25Cl2N3O2 — CID 4997463

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

N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 4997463) has the molecular formula C25H25Cl2N3O2 and a molecular weight of 470.40 g/mol. Its IUPAC name is N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 4997463
• Molecular Formula: C25H25Cl2N3O2
• Molecular Weight: 470.40 g/mol
• Exact Mass: 469.13
• IUPAC Name: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: CCN1CCN(c2c(Cl)cccc2NC(=O)C=Cc2ccc(-c3ccc(Cl)cc3)o2)CC1
• InChI: InChI=1S/C25H25Cl2N3O2/c1-2-29-14-16-30(17-15-29)25-21(27)4-3-5-22(25)28-24(31)13-11-20-10-12-23(32-20)18-6-8-19(26)9-7-18/h3-13H,2,14-17H2,1H3,(H,28,31)
• InChIKey: IIIUVGPOSMURDB-UHFFFAOYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (CID 4997463) is N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.

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

The canonical SMILES for N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is CCN1CCN(c2c(Cl)cccc2NC(=O)C=Cc2ccc(-c3ccc(Cl)cc3)o2)CC1.

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

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

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

N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]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 N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 4997463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).