1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride

C22H30Cl2N2O2-2 — CID 21237844

IUPAC1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride
SMILESCc1cc(C)cc(OCC(O)CN2CCN(Cc3ccccc3)CC2)c1.[Cl-].[Cl-]
InChIInChI=1S/C22H30N2O2.2ClH/c1-18-12-19(2)14-22(13-18)26-17-21(25)16-24-10-8-23(9-11-24)15-20-6-4-3-5-7-20;;/h3-7,12-14,21,25H,8-11,15-17H2,1-2H3;2*1H/p-2
InChIKeyHGAGNRBQPUBHOE-UHFFFAOYSA-L
MW425.40 g/mol
LogP-3.13
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride

1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride (PubChem CID 21237844) has the molecular formula C22H30Cl2N2O2-2 and a molecular weight of 425.40 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride
PubChem CID21237844
Molecular FormulaC22H30Cl2N2O2-2
Molecular Weight425.40 g/mol
Exact Mass424.17
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride
SMILESCc1cc(C)cc(OCC(O)CN2CCN(Cc3ccccc3)CC2)c1.[Cl-].[Cl-]
InChIInChI=1S/C22H30N2O2.2ClH/c1-18-12-19(2)14-22(13-18)26-17-21(25)16-24-10-8-23(9-11-24)15-20-6-4-3-5-7-20;;/h3-7,12-14,21,25H,8-11,15-17H2,1-2H3;2*1H/p-2
InChIKeyHGAGNRBQPUBHOE-UHFFFAOYSA-L
XLogP-3.13
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 5-3.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride 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

1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride
CID 21237751
1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 18593233
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride
CID 53347882
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 991009
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 1109343
1-(3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3386373
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
CID 2867039
1-(3,5-dimethylphenoxy)-3-(4-propan-2-ylpiperazin-1-yl)propan-2-ol
CID 110887833
(2R)-1-[4-[(1-benzylimidazol-2-yl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 122591289
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 1351068

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride (CID 21237844) is 1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride is Cc1cc(C)cc(OCC(O)CN2CCN(Cc3ccccc3)CC2)c1.[Cl-].[Cl-].
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride?
The InChIKey is HGAGNRBQPUBHOE-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H30N2O2.2ClH/c1-18-12-19(2)14-22(13-18)26-17-21(25)16-24-10-8-23(9-11-24)15-20-6-4-3-5-7-20;;/h3-7,12-14,21,25H,8-11,15-17H2,1-2H3;2*1H/p-2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride?
1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride has a molecular weight of 425.40 g/mol, XLogP of -3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride is sourced from PubChem (CID 21237844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).