(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol

C28H34N2O2 — CID 7689535

IUPAC(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C28H34N2O2/c1-22-13-14-23(2)27(19-22)32-21-26(31)20-29-15-17-30(18-16-29)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,19,26,28,31H,15-18,20-21H2,1-2H3/t26-/m0/s1
InChIKeyDPYFJHYNWKIXFC-SANMLTNESA-N
MW430.59 g/mol
LogP4.45
Rot. Bonds8

About (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol

(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol (PubChem CID 7689535) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
PubChem CID7689535
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C28H34N2O2/c1-22-13-14-23(2)27(19-22)32-21-26(31)20-29-15-17-30(18-16-29)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,19,26,28,31H,15-18,20-21H2,1-2H3/t26-/m0/s1
InChIKeyDPYFJHYNWKIXFC-SANMLTNESA-N
XLogP4.45
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 51624788
(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 30637665
1-(4-benzhydrylpiperazin-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 2917495
(2R)-1-(2,5-dimethylphenoxy)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 30960704
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 93020853
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 878808
1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 16553382
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride
CID 21237529
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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol (CID 7689535) is (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol is Cc1ccc(C)c(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol?
The InChIKey is DPYFJHYNWKIXFC-SANMLTNESA-N. The full InChI is InChI=1S/C28H34N2O2/c1-22-13-14-23(2)27(19-22)32-21-26(31)20-29-15-17-30(18-16-29)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,19,26,28,31H,15-18,20-21H2,1-2H3/t26-/m0/s1.
What are the key properties of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol?
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol has a molecular weight of 430.59 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 7689535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).