1-(3-chlorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol

C29H36ClN3O2 — CID 70515329

About 1-(3-chlorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol

1-(3-chlorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol (PubChem CID 70515329) has the molecular formula C29H36ClN3O2 and a molecular weight of 494.08 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol
• PubChem CID: 70515329
• Molecular Formula: C29H36ClN3O2
• Molecular Weight: 494.08 g/mol
• Exact Mass: 493.25
• IUPAC Name: 1-(3-chlorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol
• SMILES: CC(Cc1ccc(OCCN2CCN(c3ccccc3)CC2)cc1)NCC(O)c1cccc(Cl)c1
• InChI: InChI=1S/C29H36ClN3O2/c1-23(31-22-29(34)25-6-5-7-26(30)21-25)20-24-10-12-28(13-11-24)35-19-18-32-14-16-33(17-15-32)27-8-3-2-4-9-27/h2-13,21,23,29,31,34H,14-20,22H2,1H3
• InChIKey: WMPIFICQBNXLAD-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 47.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.08
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol?

The IUPAC name of 1-(3-chlorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol (CID 70515329) is 1-(3-chlorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol.

What is the SMILES notation for 1-(3-chlorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol?

The canonical SMILES for 1-(3-chlorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol is CC(Cc1ccc(OCCN2CCN(c3ccccc3)CC2)cc1)NCC(O)c1cccc(Cl)c1.

What is the InChIKey of 1-(3-chlorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol?

The InChIKey is WMPIFICQBNXLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O2/c1-23(31-22-29(34)25-6-5-7-26(30)21-25)20-24-10-12-28(13-11-24)35-19-18-32-14-16-33(17-15-32)27-8-3-2-4-9-27/h2-13,21,23,29,31,34H,14-20,22H2,1H3.

What are the key properties of 1-(3-chlorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol?

1-(3-chlorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol has a molecular weight of 494.08 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol is sourced from PubChem (CID 70515329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).