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

C27H25BrClN3O2 — CID 43914365

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

2-(4-bromophenyl)-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide (PubChem CID 43914365) has the molecular formula C27H25BrClN3O2 and a molecular weight of 538.87 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide
• PubChem CID: 43914365
• Molecular Formula: C27H25BrClN3O2
• Molecular Weight: 538.87 g/mol
• Exact Mass: 537.08
• IUPAC Name: 2-(4-bromophenyl)-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide
• SMILES: O=C(Cc1ccc(Br)cc1)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1
• InChI: InChI=1S/C27H25BrClN3O2/c28-22-9-6-21(7-10-22)18-26(33)30-23-11-12-25(24(29)19-23)31-14-16-32(17-15-31)27(34)13-8-20-4-2-1-3-5-20/h1-13,19H,14-18H2,(H,30,33)/b13-8+
• InChIKey: XBUWLJYNLJRAKH-MDWZMJQESA-N
• XLogP: 5.65
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.87
LogP ≤ 5	5.65
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide?

The IUPAC name of 2-(4-bromophenyl)-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide (CID 43914365) is 2-(4-bromophenyl)-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide.

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

The canonical SMILES for 2-(4-bromophenyl)-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide is O=C(Cc1ccc(Br)cc1)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1.

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

The InChIKey is XBUWLJYNLJRAKH-MDWZMJQESA-N. The full InChI is InChI=1S/C27H25BrClN3O2/c28-22-9-6-21(7-10-22)18-26(33)30-23-11-12-25(24(29)19-23)31-14-16-32(17-15-31)27(34)13-8-20-4-2-1-3-5-20/h1-13,19H,14-18H2,(H,30,33)/b13-8+.

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

2-(4-bromophenyl)-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide has a molecular weight of 538.87 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 43914365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).