1-(2-methoxyphenyl)-1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-ol

C29H36N2O3 — CID 57169459

IUPAC1-(2-methoxyphenyl)-1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-ol
SMILESCCC(O)(c1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1)c1ccccc1OC
InChIInChI=1S/C29H36N2O3/c1-3-29(32,27-12-7-8-13-28(27)33-2)24-14-16-26(17-15-24)34-23-9-18-30-19-21-31(22-20-30)25-10-5-4-6-11-25/h4-8,10-17,32H,3,9,18-23H2,1-2H3
InChIKeyJLJZCZLFTKQJMA-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.93
Rot. Bonds10

About 1-(2-methoxyphenyl)-1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-ol

1-(2-methoxyphenyl)-1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-ol (PubChem CID 57169459) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-ol.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-ol
PubChem CID57169459
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name1-(2-methoxyphenyl)-1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-ol
SMILESCCC(O)(c1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1)c1ccccc1OC
InChIInChI=1S/C29H36N2O3/c1-3-29(32,27-12-7-8-13-28(27)33-2)24-14-16-26(17-15-24)34-23-9-18-30-19-21-31(22-20-30)25-10-5-4-6-11-25/h4-8,10-17,32H,3,9,18-23H2,1-2H3
InChIKeyJLJZCZLFTKQJMA-UHFFFAOYSA-N
XLogP4.93
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-ol?
The IUPAC name of 1-(2-methoxyphenyl)-1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-ol (CID 57169459) is 1-(2-methoxyphenyl)-1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-ol.
What is the SMILES notation for 1-(2-methoxyphenyl)-1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-ol?
The canonical SMILES for 1-(2-methoxyphenyl)-1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-ol is CCC(O)(c1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1)c1ccccc1OC.
What is the InChIKey of 1-(2-methoxyphenyl)-1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-ol?
The InChIKey is JLJZCZLFTKQJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-3-29(32,27-12-7-8-13-28(27)33-2)24-14-16-26(17-15-24)34-23-9-18-30-19-21-31(22-20-30)25-10-5-4-6-11-25/h4-8,10-17,32H,3,9,18-23H2,1-2H3.
What are the key properties of 1-(2-methoxyphenyl)-1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-ol?
1-(2-methoxyphenyl)-1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-ol has a molecular weight of 460.62 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-ol is sourced from PubChem (CID 57169459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).