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

C28H28ClN3O3 — CID 17358425

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

2-(4-chloro-3-methylphenoxy)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide (PubChem CID 17358425) has the molecular formula C28H28ClN3O3 and a molecular weight of 490.00 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-methylphenoxy)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide
• PubChem CID: 17358425
• Molecular Formula: C28H28ClN3O3
• Molecular Weight: 490.00 g/mol
• Exact Mass: 489.18
• IUPAC Name: 2-(4-chloro-3-methylphenoxy)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide
• SMILES: Cc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)ccc1Cl
• InChI: InChI=1S/C28H28ClN3O3/c1-21-19-25(12-13-26(21)29)35-20-27(33)30-23-8-10-24(11-9-23)31-15-17-32(18-16-31)28(34)14-7-22-5-3-2-4-6-22/h2-14,19H,15-18,20H2,1H3,(H,30,33)/b14-7+
• InChIKey: APSLADBMRWQRHV-VGOFMYFVSA-N
• XLogP: 5.03
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.00
LogP ≤ 5	5.03
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 2-(4-chloro-3-methylphenoxy)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide?

The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide (CID 17358425) is 2-(4-chloro-3-methylphenoxy)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide.

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

The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide is Cc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)ccc1Cl.

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

The InChIKey is APSLADBMRWQRHV-VGOFMYFVSA-N. The full InChI is InChI=1S/C28H28ClN3O3/c1-21-19-25(12-13-26(21)29)35-20-27(33)30-23-8-10-24(11-9-23)31-15-17-32(18-16-31)28(34)14-7-22-5-3-2-4-6-22/h2-14,19H,15-18,20H2,1H3,(H,30,33)/b14-7+.

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

2-(4-chloro-3-methylphenoxy)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide has a molecular weight of 490.00 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-methylphenoxy)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 17358425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).