1-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-2-ol

C38H54N4O4 — CID 19133197

IUPAC1-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-2-ol
SMILESCc1cc(C)c(N2CCN(CC(O)COc3ccc(OCC(O)CN4CCN(c5c(C)cc(C)cc5C)CC4)cc3)CC2)c(C)c1
InChIInChI=1S/C38H54N4O4/c1-27-19-29(3)37(30(4)20-27)41-15-11-39(12-16-41)23-33(43)25-45-35-7-9-36(10-8-35)46-26-34(44)24-40-13-17-42(18-14-40)38-31(5)21-28(2)22-32(38)6/h7-10,19-22,33-34,43-44H,11-18,23-26H2,1-6H3
InChIKeyKLCCWJKGGXMRDY-UHFFFAOYSA-N
MW630.87 g/mol
LogP4.66
Rot. Bonds12

About 1-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-2-ol

1-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 19133197) has the molecular formula C38H54N4O4 and a molecular weight of 630.87 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-2-ol
PubChem CID19133197
Molecular FormulaC38H54N4O4
Molecular Weight630.87 g/mol
Exact Mass630.41
IUPAC Name1-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-2-ol
SMILESCc1cc(C)c(N2CCN(CC(O)COc3ccc(OCC(O)CN4CCN(c5c(C)cc(C)cc5C)CC4)cc3)CC2)c(C)c1
InChIInChI=1S/C38H54N4O4/c1-27-19-29(3)37(30(4)20-27)41-15-11-39(12-16-41)23-33(43)25-45-35-7-9-36(10-8-35)46-26-34(44)24-40-13-17-42(18-14-40)38-31(5)21-28(2)22-32(38)6/h7-10,19-22,33-34,43-44H,11-18,23-26H2,1-6H3
InChIKeyKLCCWJKGGXMRDY-UHFFFAOYSA-N
XLogP4.66
TPSA71.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.87
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-2-ol with MolForge

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Related Compounds

1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133117
(2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol
CID 1050588
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
(2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
CID 92856434
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
1-(4-methylphenoxy)-3-(4-propan-2-ylpiperazin-1-yl)propan-2-ol
CID 86928518
1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 18593236
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 1325536
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 29124618

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-2-ol (CID 19133197) is 1-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-2-ol is Cc1cc(C)c(N2CCN(CC(O)COc3ccc(OCC(O)CN4CCN(c5c(C)cc(C)cc5C)CC4)cc3)CC2)c(C)c1.
What is the InChIKey of 1-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is KLCCWJKGGXMRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N4O4/c1-27-19-29(3)37(30(4)20-27)41-15-11-39(12-16-41)23-33(43)25-45-35-7-9-36(10-8-35)46-26-34(44)24-40-13-17-42(18-14-40)38-31(5)21-28(2)22-32(38)6/h7-10,19-22,33-34,43-44H,11-18,23-26H2,1-6H3.
What are the key properties of 1-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-2-ol?
1-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 630.87 g/mol, XLogP of 4.66, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 19133197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).