1-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol

C24H34N2O4 — CID 2879592

IUPAC1-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(O)CN1CCN(CC(O)COc2ccccc2C)CC1
InChIInChI=1S/C24H34N2O4/c1-19-7-3-5-9-23(19)29-17-21(27)15-25-11-13-26(14-12-25)16-22(28)18-30-24-10-6-4-8-20(24)2/h3-10,21-22,27-28H,11-18H2,1-2H3
InChIKeyDMEZKSJENAMQBF-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.10
Rot. Bonds10

About 1-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol

1-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 2879592) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
PubChem CID2879592
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name1-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(O)CN1CCN(CC(O)COc2ccccc2C)CC1
InChIInChI=1S/C24H34N2O4/c1-19-7-3-5-9-23(19)29-17-21(27)15-25-11-13-26(14-12-25)16-22(28)18-30-24-10-6-4-8-20(24)2/h3-10,21-22,27-28H,11-18H2,1-2H3
InChIKeyDMEZKSJENAMQBF-UHFFFAOYSA-N
XLogP2.10
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol (CID 2879592) is 1-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OCC(O)CN1CCN(CC(O)COc2ccccc2C)CC1.
What is the InChIKey of 1-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is DMEZKSJENAMQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-19-7-3-5-9-23(19)29-17-21(27)15-25-11-13-26(14-12-25)16-22(28)18-30-24-10-6-4-8-20(24)2/h3-10,21-22,27-28H,11-18H2,1-2H3.
What are the key properties of 1-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol?
1-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 414.55 g/mol, XLogP of 2.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 2879592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).