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

C30H38Cl2N2O2-2 — CID 21237413

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol dichloride
SMILESCc1cc(OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1C(C)C.[Cl-].[Cl-]
InChIInChI=1S/C30H38N2O2.2ClH/c1-23(2)29-15-14-28(20-24(29)3)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;2*1H/p-2
InChIKeyWGZLPKPXUPDHNI-UHFFFAOYSA-L
MW529.55 g/mol
LogP-0.73
Rot. Bonds9

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

1-(4-benzhydrylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol dichloride (PubChem CID 21237413) has the molecular formula C30H38Cl2N2O2-2 and a molecular weight of 529.55 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol dichloride.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol dichloride
PubChem CID21237413
Molecular FormulaC30H38Cl2N2O2-2
Molecular Weight529.55 g/mol
Exact Mass528.23
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol dichloride
SMILESCc1cc(OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1C(C)C.[Cl-].[Cl-]
InChIInChI=1S/C30H38N2O2.2ClH/c1-23(2)29-15-14-28(20-24(29)3)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;2*1H/p-2
InChIKeyWGZLPKPXUPDHNI-UHFFFAOYSA-L
XLogP-0.73
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065755
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 782845
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 51624788
1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 2853018
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 93020853
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 126476541
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 1325567
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 34065761
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 7689535
1-(3-methylpiperidin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol chloride
CID 21237412
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-dibenzofuran-2-yloxypropan-2-ol
CID 30732583
(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 42443332

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol dichloride?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol dichloride (CID 21237413) is 1-(4-benzhydrylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol dichloride.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol dichloride?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol dichloride is Cc1cc(OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1C(C)C.[Cl-].[Cl-].
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol dichloride?
The InChIKey is WGZLPKPXUPDHNI-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H38N2O2.2ClH/c1-23(2)29-15-14-28(20-24(29)3)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;2*1H/p-2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol dichloride?
1-(4-benzhydrylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol dichloride has a molecular weight of 529.55 g/mol, XLogP of -0.73, 9 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-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol dichloride is sourced from PubChem (CID 21237413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).