1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol

C36H50N4O6 — CID 4234342

IUPAC1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol
SMILESOC(COc1ccc(OCC(O)CN2CCN(CCOc3ccccc3)CC2)cc1)CN1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C36H50N4O6/c41-31(27-39-19-15-37(16-20-39)23-25-43-33-7-3-1-4-8-33)29-45-35-11-13-36(14-12-35)46-30-32(42)28-40-21-17-38(18-22-40)24-26-44-34-9-5-2-6-10-34/h1-14,31-32,41-42H,15-30H2
InChIKeySHGYACKFBORAQV-UHFFFAOYSA-N
MW634.82 g/mol
LogP2.56
Rot. Bonds18

About 1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol

1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol (PubChem CID 4234342) has the molecular formula C36H50N4O6 and a molecular weight of 634.82 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol
PubChem CID4234342
Molecular FormulaC36H50N4O6
Molecular Weight634.82 g/mol
Exact Mass634.37
IUPAC Name1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol
SMILESOC(COc1ccc(OCC(O)CN2CCN(CCOc3ccccc3)CC2)cc1)CN1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C36H50N4O6/c41-31(27-39-19-15-37(16-20-39)23-25-43-33-7-3-1-4-8-33)29-45-35-11-13-36(14-12-35)46-30-32(42)28-40-21-17-38(18-22-40)24-26-44-34-9-5-2-6-10-34/h1-14,31-32,41-42H,15-30H2
InChIKeySHGYACKFBORAQV-UHFFFAOYSA-N
XLogP2.56
TPSA90.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.82
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 7874330
(2R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 30734616
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 2938679
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
2-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]acetic acid
CID 119135376
1-(4-ethylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 3578916
(2S)-1-phenoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 1485766
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[2-(4-phenylphenoxy)ethyl]piperazin-1-yl]propan-2-ol
CID 11397977
1-[2-[4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 95325339
3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-N-phenylpropanamide
CID 56976603

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol (CID 4234342) is 1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol is OC(COc1ccc(OCC(O)CN2CCN(CCOc3ccccc3)CC2)cc1)CN1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of 1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol?
The InChIKey is SHGYACKFBORAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O6/c41-31(27-39-19-15-37(16-20-39)23-25-43-33-7-3-1-4-8-33)29-45-35-11-13-36(14-12-35)46-30-32(42)28-40-21-17-38(18-22-40)24-26-44-34-9-5-2-6-10-34/h1-14,31-32,41-42H,15-30H2.
What are the key properties of 1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol?
1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol has a molecular weight of 634.82 g/mol, XLogP of 2.56, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 4234342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).