(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol

C29H36N2O2 — CID 34065755

IUPAC(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
SMILESCC(C)c1ccc(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H36N2O2/c1-23(2)24-13-15-28(16-14-24)33-22-27(32)21-30-17-19-31(20-18-30)29(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,23,27,29,32H,17-22H2,1-2H3/t27-/m0/s1
InChIKeyGRXJTADCJJQQRC-MHZLTWQESA-N
MW444.62 g/mol
LogP4.96
Rot. Bonds9

About (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol

(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol (PubChem CID 34065755) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
PubChem CID34065755
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
SMILESCC(C)c1ccc(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H36N2O2/c1-23(2)24-13-15-28(16-14-24)33-22-27(32)21-30-17-19-31(20-18-30)29(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,23,27,29,32H,17-22H2,1-2H3/t27-/m0/s1
InChIKeyGRXJTADCJJQQRC-MHZLTWQESA-N
XLogP4.96
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol with MolForge

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Related Compounds

(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
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 34065761
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 1109343
1-(4-benzhydrylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol dichloride
CID 21237413
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 93020853
1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 21237689
1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 2882133
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 2132816
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 30637665
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 51624788
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-dibenzofuran-2-yloxypropan-2-ol
CID 30732583
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol
CID 98291992

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol (CID 34065755) is (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol is CC(C)c1ccc(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol?
The InChIKey is GRXJTADCJJQQRC-MHZLTWQESA-N. The full InChI is InChI=1S/C29H36N2O2/c1-23(2)24-13-15-28(16-14-24)33-22-27(32)21-30-17-19-31(20-18-30)29(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,23,27,29,32H,17-22H2,1-2H3/t27-/m0/s1.
What are the key properties of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol?
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 444.62 g/mol, XLogP of 4.96, 9 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-(4-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 34065755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).