1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol

C36H50N4O4 — CID 19133117

IUPAC1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
SMILESCc1ccc(N2CCN(CC(O)COc3ccc(OCC(O)CN4CCN(c5ccc(C)cc5C)CC4)cc3)CC2)c(C)c1
InChIInChI=1S/C36H50N4O4/c1-27-5-11-35(29(3)21-27)39-17-13-37(14-18-39)23-31(41)25-43-33-7-9-34(10-8-33)44-26-32(42)24-38-15-19-40(20-16-38)36-12-6-28(2)22-30(36)4/h5-12,21-22,31-32,41-42H,13-20,23-26H2,1-4H3
InChIKeyYHDRFSWJPSXUJJ-UHFFFAOYSA-N
MW602.82 g/mol
LogP4.04
Rot. Bonds12

About 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol

1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol (PubChem CID 19133117) has the molecular formula C36H50N4O4 and a molecular weight of 602.82 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
PubChem CID19133117
Molecular FormulaC36H50N4O4
Molecular Weight602.82 g/mol
Exact Mass602.38
IUPAC Name1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
SMILESCc1ccc(N2CCN(CC(O)COc3ccc(OCC(O)CN4CCN(c5ccc(C)cc5C)CC4)cc3)CC2)c(C)c1
InChIInChI=1S/C36H50N4O4/c1-27-5-11-35(29(3)21-27)39-17-13-37(14-18-39)23-31(41)25-43-33-7-9-34(10-8-33)44-26-32(42)24-38-15-19-40(20-16-38)36-12-6-28(2)22-30(36)4/h5-12,21-22,31-32,41-42H,13-20,23-26H2,1-4H3
InChIKeyYHDRFSWJPSXUJJ-UHFFFAOYSA-N
XLogP4.04
TPSA71.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.82
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol with MolForge

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Related Compounds

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
(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
1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 74224304
(2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
CID 92856434
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 1325536
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 16813381
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
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
(2R)-1-(2,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1325318

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol?
The IUPAC name of 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) is 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol?
The canonical SMILES for 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol is Cc1ccc(N2CCN(CC(O)COc3ccc(OCC(O)CN4CCN(c5ccc(C)cc5C)CC4)cc3)CC2)c(C)c1.
What is the InChIKey of 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol?
The InChIKey is YHDRFSWJPSXUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O4/c1-27-5-11-35(29(3)21-27)39-17-13-37(14-18-39)23-31(41)25-43-33-7-9-34(10-8-33)44-26-32(42)24-38-15-19-40(20-16-38)36-12-6-28(2)22-30(36)4/h5-12,21-22,31-32,41-42H,13-20,23-26H2,1-4H3.
What are the key properties of 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol?
1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol has a molecular weight of 602.82 g/mol, XLogP of 4.04, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol is sourced from PubChem (CID 19133117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).