1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride

C30H40Cl2N2O2 — CID 171155114

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride
SMILESCCC(C)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C30H38N2O2.2ClH/c1-3-24(2)28-16-10-11-17-29(28)34-23-27(33)22-31-18-20-32(21-19-31)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26;;/h4-17,24,27,30,33H,3,18-23H2,1-2H3;2*1H
InChIKeyFUBDWTSRGVPHMN-UHFFFAOYSA-N
MW531.57 g/mol
LogP6.19
Rot. Bonds10

About 1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride

1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride (PubChem CID 171155114) has the molecular formula C30H40Cl2N2O2 and a molecular weight of 531.57 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride
PubChem CID171155114
Molecular FormulaC30H40Cl2N2O2
Molecular Weight531.57 g/mol
Exact Mass530.25
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride
SMILESCCC(C)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C30H38N2O2.2ClH/c1-3-24(2)28-16-10-11-17-29(28)34-23-27(33)22-31-18-20-32(21-19-31)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26;;/h4-17,24,27,30,33H,3,18-23H2,1-2H3;2*1H
InChIKeyFUBDWTSRGVPHMN-UHFFFAOYSA-N
XLogP6.19
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 93020853
1-(2-butan-2-ylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 16807023
(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2S)-butan-2-yl]phenoxy]propan-2-ol
CID 30687450
(2R)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2R)-butan-2-yl]phenoxy]propan-2-ol
CID 30687421
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 30637665
1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 4093852
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 51624788
1-(4-benzhydrylpiperazin-1-yl)butan-2-ol
CID 20795195
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065755
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 7689535
1-(2-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3488317
1-(4-benzhydrylpiperazin-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 2917495

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride (CID 171155114) is 1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride is CCC(C)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl.Cl.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride?
The InChIKey is FUBDWTSRGVPHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O2.2ClH/c1-3-24(2)28-16-10-11-17-29(28)34-23-27(33)22-31-18-20-32(21-19-31)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26;;/h4-17,24,27,30,33H,3,18-23H2,1-2H3;2*1H.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride?
1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride has a molecular weight of 531.57 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride is sourced from PubChem (CID 171155114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).