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

C24H23Cl2N3O2 — CID 3977033

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

N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 3977033) has the molecular formula C24H23Cl2N3O2 and a molecular weight of 456.37 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(furan-2-yl)prop-2-enamide
• PubChem CID: 3977033
• Molecular Formula: C24H23Cl2N3O2
• Molecular Weight: 456.37 g/mol
• Exact Mass: 455.12
• IUPAC Name: N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(furan-2-yl)prop-2-enamide
• SMILES: O=C(C=Cc1ccco1)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1
• InChI: InChI=1S/C24H23Cl2N3O2/c25-21-6-2-1-4-18(21)17-28-11-13-29(14-12-28)23-9-7-19(16-22(23)26)27-24(30)10-8-20-5-3-15-31-20/h1-10,15-16H,11-14,17H2,(H,27,30)
• InChIKey: UTRODXYYVULIJY-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 48.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.37
LogP ≤ 5	5.56
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-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(furan-2-yl)prop-2-enamide?

The IUPAC name of N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(furan-2-yl)prop-2-enamide (CID 3977033) is N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(furan-2-yl)prop-2-enamide.

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

The canonical SMILES for N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(furan-2-yl)prop-2-enamide is O=C(C=Cc1ccco1)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1.

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

The InChIKey is UTRODXYYVULIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O2/c25-21-6-2-1-4-18(21)17-28-11-13-29(14-12-28)23-9-7-19(16-22(23)26)27-24(30)10-8-20-5-3-15-31-20/h1-10,15-16H,11-14,17H2,(H,27,30).

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

N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 456.37 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 3977033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).