1-[2-(4-bromophenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride

C22H30BrClN2O4 — CID 15945593

About 1-[2-(4-bromophenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride

1-[2-(4-bromophenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride (PubChem CID 15945593) has the molecular formula C22H30BrClN2O4 and a molecular weight of 501.85 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride.

Molecular Properties

• Compound Name: 1-[2-(4-bromophenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
• PubChem CID: 15945593
• Molecular Formula: C22H30BrClN2O4
• Molecular Weight: 501.85 g/mol
• Exact Mass: 500.11
• IUPAC Name: 1-[2-(4-bromophenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
• SMILES: COc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1.Cl
• InChI: InChI=1S/C22H29BrN2O4.ClH/c1-27-22-5-3-2-4-21(22)25-12-10-24(11-13-25)16-19(26)17-28-14-15-29-20-8-6-18(23)7-9-20;/h2-9,19,26H,10-17H2,1H3;1H
• InChIKey: XMKINVMEVWRZJJ-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.85
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride?

The IUPAC name of 1-[2-(4-bromophenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride (CID 15945593) is 1-[2-(4-bromophenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride.

What is the SMILES notation for 1-[2-(4-bromophenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride?

The canonical SMILES for 1-[2-(4-bromophenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride is COc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1.Cl.

What is the InChIKey of 1-[2-(4-bromophenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride?

The InChIKey is XMKINVMEVWRZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O4.ClH/c1-27-22-5-3-2-4-21(22)25-12-10-24(11-13-25)16-19(26)17-28-14-15-29-20-8-6-18(23)7-9-20;/h2-9,19,26H,10-17H2,1H3;1H.

What are the key properties of 1-[2-(4-bromophenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride?

1-[2-(4-bromophenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride has a molecular weight of 501.85 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-bromophenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride is sourced from PubChem (CID 15945593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).