2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;2-[3-chloro-4-[(2S)-2-methylpiperazin-1-yl]phenoxy]ethanol

C31H39Cl3N4O4 — CID 160977996

About 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;2-[3-chloro-4-[(2S)-2-methylpiperazin-1-yl]phenoxy]ethanol

2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;2-[3-chloro-4-[(2S)-2-methylpiperazin-1-yl]phenoxy]ethanol (PubChem CID 160977996) has the molecular formula C31H39Cl3N4O4 and a molecular weight of 638.04 g/mol. Its IUPAC name is 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;2-[3-chloro-4-[(2S)-2-methylpiperazin-1-yl]phenoxy]ethanol.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;2-[3-chloro-4-[(2S)-2-methylpiperazin-1-yl]phenoxy]ethanol
• PubChem CID: 160977996
• Molecular Formula: C31H39Cl3N4O4
• Molecular Weight: 638.04 g/mol
• Exact Mass: 636.20
• IUPAC Name: 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;2-[3-chloro-4-[(2S)-2-methylpiperazin-1-yl]phenoxy]ethanol
• SMILES: C[C@H]1CNCCN1c1ccc(OCCO)cc1Cl.OCCOc1ccc(N2CCNC[C@H]2c2ccc(Cl)cc2)c(Cl)c1
• InChI: InChI=1S/C18H20Cl2N2O2.C13H19ClN2O2/c19-14-3-1-13(2-4-14)18-12-21-7-8-22(18)17-6-5-15(11-16(17)20)24-10-9-23;1-10-9-15-4-5-16(10)13-3-2-11(8-12(13)14)18-7-6-17/h1-6,11,18,21,23H,7-10,12H2;2-3,8,10,15,17H,4-7,9H2,1H3/t18-;10-/m00/s1
• InChIKey: SZDAFWHOYDWPQJ-HPFFKBGWSA-N
• XLogP: 5.02
• TPSA: 89.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.04
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;2-[3-chloro-4-[(2S)-2-methylpiperazin-1-yl]phenoxy]ethanol?

The IUPAC name of 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;2-[3-chloro-4-[(2S)-2-methylpiperazin-1-yl]phenoxy]ethanol (CID 160977996) is 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;2-[3-chloro-4-[(2S)-2-methylpiperazin-1-yl]phenoxy]ethanol.

What is the SMILES notation for 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;2-[3-chloro-4-[(2S)-2-methylpiperazin-1-yl]phenoxy]ethanol?

The canonical SMILES for 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;2-[3-chloro-4-[(2S)-2-methylpiperazin-1-yl]phenoxy]ethanol is C[C@H]1CNCCN1c1ccc(OCCO)cc1Cl.OCCOc1ccc(N2CCNC[C@H]2c2ccc(Cl)cc2)c(Cl)c1.

What is the InChIKey of 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;2-[3-chloro-4-[(2S)-2-methylpiperazin-1-yl]phenoxy]ethanol?

The InChIKey is SZDAFWHOYDWPQJ-HPFFKBGWSA-N. The full InChI is InChI=1S/C18H20Cl2N2O2.C13H19ClN2O2/c19-14-3-1-13(2-4-14)18-12-21-7-8-22(18)17-6-5-15(11-16(17)20)24-10-9-23;1-10-9-15-4-5-16(10)13-3-2-11(8-12(13)14)18-7-6-17/h1-6,11,18,21,23H,7-10,12H2;2-3,8,10,15,17H,4-7,9H2,1H3/t18-;10-/m00/s1.

What are the key properties of 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;2-[3-chloro-4-[(2S)-2-methylpiperazin-1-yl]phenoxy]ethanol?

2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;2-[3-chloro-4-[(2S)-2-methylpiperazin-1-yl]phenoxy]ethanol has a molecular weight of 638.04 g/mol, XLogP of 5.02, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;2-[3-chloro-4-[(2S)-2-methylpiperazin-1-yl]phenoxy]ethanol is sourced from PubChem (CID 160977996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).