(2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol

C25H36N2O2 — CID 34065349

IUPAC(2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@H](O)CN2CCN(Cc3ccccc3)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C25H36N2O2/c1-20-10-11-24(23(16-20)25(2,3)4)29-19-22(28)18-27-14-12-26(13-15-27)17-21-8-6-5-7-9-21/h5-11,16,22,28H,12-15,17-19H2,1-4H3/t22-/m1/s1
InChIKeyXNYWUQYZSONDEQ-JOCHJYFZSA-N
MW396.58 g/mol
LogP3.85
Rot. Bonds7

About (2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol

(2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol (PubChem CID 34065349) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
PubChem CID34065349
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name(2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@H](O)CN2CCN(Cc3ccccc3)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C25H36N2O2/c1-20-10-11-24(23(16-20)25(2,3)4)29-19-22(28)18-27-14-12-26(13-15-27)17-21-8-6-5-7-9-21/h5-11,16,22,28H,12-15,17-19H2,1-4H3/t22-/m1/s1
InChIKeyXNYWUQYZSONDEQ-JOCHJYFZSA-N
XLogP3.85
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol with MolForge

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Related Compounds

(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
CID 7126932
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 1351068
1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 18593233
1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride
CID 21237844
1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
CID 3416270
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,4-dimethylphenoxy)propan-2-ol
CID 30629645
1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride
CID 21237751
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
CID 2867039
1-[2-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
CID 73355762
1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 45283684
1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol
CID 4187801
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 23940413

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol (CID 34065349) is (2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol is Cc1ccc(OC[C@H](O)CN2CCN(Cc3ccccc3)CC2)c(C(C)(C)C)c1.
What is the InChIKey of (2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol?
The InChIKey is XNYWUQYZSONDEQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-20-10-11-24(23(16-20)25(2,3)4)29-19-22(28)18-27-14-12-26(13-15-27)17-21-8-6-5-7-9-21/h5-11,16,22,28H,12-15,17-19H2,1-4H3/t22-/m1/s1.
What are the key properties of (2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol?
(2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol has a molecular weight of 396.58 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol is sourced from PubChem (CID 34065349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).