N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide

C26H23ClIN3O2 — CID 43914154

About N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide

N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide (PubChem CID 43914154) has the molecular formula C26H23ClIN3O2 and a molecular weight of 571.85 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide
• PubChem CID: 43914154
• Molecular Formula: C26H23ClIN3O2
• Molecular Weight: 571.85 g/mol
• Exact Mass: 571.05
• IUPAC Name: N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1)c1ccccc1I
• InChI: InChI=1S/C26H23ClIN3O2/c27-22-18-20(29-26(33)21-8-4-5-9-23(21)28)11-12-24(22)30-14-16-31(17-15-30)25(32)13-10-19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,29,33)/b13-10+
• InChIKey: WIVQDYOUCIKWRT-JLHYYAGUSA-N
• XLogP: 5.56
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.85
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide?

The IUPAC name of N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide (CID 43914154) is N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide.

What is the SMILES notation for N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide?

The canonical SMILES for N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide is O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1)c1ccccc1I.

What is the InChIKey of N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide?

The InChIKey is WIVQDYOUCIKWRT-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H23ClIN3O2/c27-22-18-20(29-26(33)21-8-4-5-9-23(21)28)11-12-24(22)30-14-16-31(17-15-30)25(32)13-10-19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,29,33)/b13-10+.

What are the key properties of N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide?

N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide has a molecular weight of 571.85 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide is sourced from PubChem (CID 43914154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).