(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol

C30H38N2O2 — CID 51624788

IUPAC(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
SMILESCc1ccc(C(C)C)c(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C30H38N2O2/c1-23(2)28-15-14-24(3)20-29(28)34-22-27(33)21-31-16-18-32(19-17-31)30(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-15,20,23,27,30,33H,16-19,21-22H2,1-3H3/t27-/m0/s1
InChIKeyZVUGPMKBUOXJRP-MHZLTWQESA-N
MW458.65 g/mol
LogP5.27
Rot. Bonds9

About (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol

(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol (PubChem CID 51624788) has the molecular formula C30H38N2O2 and a molecular weight of 458.65 g/mol. Its IUPAC name is (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
PubChem CID51624788
Molecular FormulaC30H38N2O2
Molecular Weight458.65 g/mol
Exact Mass458.29
IUPAC Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
SMILESCc1ccc(C(C)C)c(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C30H38N2O2/c1-23(2)28-15-14-24(3)20-29(28)34-22-27(33)21-31-16-18-32(19-17-31)30(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-15,20,23,27,30,33H,16-19,21-22H2,1-3H3/t27-/m0/s1
InChIKeyZVUGPMKBUOXJRP-MHZLTWQESA-N
XLogP5.27
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 7689535
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 93020853
1-(4-benzhydrylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol dichloride
CID 21237413
1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol chloride
CID 21237426
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 30637665
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 23940413
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065755
1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride
CID 171155114
1-(4-benzhydrylpiperazin-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 2917495
(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide
CID 72705144
1-(2-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3488317

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol (CID 51624788) is (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol is Cc1ccc(C(C)C)c(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol?
The InChIKey is ZVUGPMKBUOXJRP-MHZLTWQESA-N. The full InChI is InChI=1S/C30H38N2O2/c1-23(2)28-15-14-24(3)20-29(28)34-22-27(33)21-31-16-18-32(19-17-31)30(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-15,20,23,27,30,33H,16-19,21-22H2,1-3H3/t27-/m0/s1.
What are the key properties of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol?
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 458.65 g/mol, XLogP of 5.27, 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-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 51624788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).