1-[4-[2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol

C30H46N2O4 — CID 2951769

IUPAC1-[4-[2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol
SMILESCc1ccc(C(C)C)cc1OCC(O)CN1CCN(CC(O)COc2cc(C(C)C)ccc2C)CC1
InChIInChI=1S/C30H46N2O4/c1-21(2)25-9-7-23(5)29(15-25)35-19-27(33)17-31-11-13-32(14-12-31)18-28(34)20-36-30-16-26(22(3)4)10-8-24(30)6/h7-10,15-16,21-22,27-28,33-34H,11-14,17-20H2,1-6H3
InChIKeyORKYVIHPLKAZNX-UHFFFAOYSA-N
MW498.71 g/mol
LogP4.35
Rot. Bonds12

About 1-[4-[2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol

1-[4-[2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol (PubChem CID 2951769) has the molecular formula C30H46N2O4 and a molecular weight of 498.71 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol
PubChem CID2951769
Molecular FormulaC30H46N2O4
Molecular Weight498.71 g/mol
Exact Mass498.35
IUPAC Name1-[4-[2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol
SMILESCc1ccc(C(C)C)cc1OCC(O)CN1CCN(CC(O)COc2cc(C(C)C)ccc2C)CC1
InChIInChI=1S/C30H46N2O4/c1-21(2)25-9-7-23(5)29(15-25)35-19-27(33)17-31-11-13-32(14-12-31)18-28(34)20-36-30-16-26(22(3)4)10-8-24(30)6/h7-10,15-16,21-22,27-28,33-34H,11-14,17-20H2,1-6H3
InChIKeyORKYVIHPLKAZNX-UHFFFAOYSA-N
XLogP4.35
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.71
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol with MolForge

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Related Compounds

(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol
CID 51629103
(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
1-bromo-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol
CID 112560709
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 51623853
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 7689535
1-(4-methylphenyl)-2-(2-methyl-5-propan-2-ylphenoxy)ethanol
CID 63466297
2-(2-ethylbutoxy)-1-methyl-4-propan-2-ylbenzene
CID 82924112
2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46634139
(2R)-1-(2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 1149958
1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 21237689
(2R)-1-(2,5-dimethylphenoxy)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 30960704

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol?
The IUPAC name of 1-[4-[2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol (CID 2951769) is 1-[4-[2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol?
The canonical SMILES for 1-[4-[2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol is Cc1ccc(C(C)C)cc1OCC(O)CN1CCN(CC(O)COc2cc(C(C)C)ccc2C)CC1.
What is the InChIKey of 1-[4-[2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol?
The InChIKey is ORKYVIHPLKAZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O4/c1-21(2)25-9-7-23(5)29(15-25)35-19-27(33)17-31-11-13-32(14-12-31)18-28(34)20-36-30-16-26(22(3)4)10-8-24(30)6/h7-10,15-16,21-22,27-28,33-34H,11-14,17-20H2,1-6H3.
What are the key properties of 1-[4-[2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol?
1-[4-[2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 498.71 g/mol, XLogP of 4.35, 12 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-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 2951769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).