[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone

C26H26Cl2N2O2 — CID 19323630

About [3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone

[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19323630) has the molecular formula C26H26Cl2N2O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is [3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
• PubChem CID: 19323630
• Molecular Formula: C26H26Cl2N2O2
• Molecular Weight: 469.41 g/mol
• Exact Mass: 468.14
• IUPAC Name: [3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
• SMILES: Cc1cc(Cl)ccc1OCc1cccc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c1
• InChI: InChI=1S/C26H26Cl2N2O2/c1-19-14-24(28)8-9-25(19)32-18-21-5-2-6-22(15-21)26(31)30-12-10-29(11-13-30)17-20-4-3-7-23(27)16-20/h2-9,14-16H,10-13,17-18H2,1H3
• InChIKey: JRXFTMIHMIVFDS-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.41
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone (CID 19323630) is [3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone is Cc1cc(Cl)ccc1OCc1cccc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c1.

What is the InChIKey of [3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone?

The InChIKey is JRXFTMIHMIVFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O2/c1-19-14-24(28)8-9-25(19)32-18-21-5-2-6-22(15-21)26(31)30-12-10-29(11-13-30)17-20-4-3-7-23(27)16-20/h2-9,14-16H,10-13,17-18H2,1H3.

What are the key properties of [3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone?

[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 469.41 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19323630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).