1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride

C23H32Cl2N2O2-2 — CID 21237751

IUPAC1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride
SMILESCc1cc(C)c(OCC(O)CN2CCN(Cc3ccccc3)CC2)c(C)c1.[Cl-].[Cl-]
InChIInChI=1S/C23H32N2O2.2ClH/c1-18-13-19(2)23(20(3)14-18)27-17-22(26)16-25-11-9-24(10-12-25)15-21-7-5-4-6-8-21;;/h4-8,13-14,22,26H,9-12,15-17H2,1-3H3;2*1H/p-2
InChIKeyPEMMJRJPZWMSNB-UHFFFAOYSA-L
MW439.43 g/mol
LogP-2.82
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride

1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride (PubChem CID 21237751) has the molecular formula C23H32Cl2N2O2-2 and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride
PubChem CID21237751
Molecular FormulaC23H32Cl2N2O2-2
Molecular Weight439.43 g/mol
Exact Mass438.19
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride
SMILESCc1cc(C)c(OCC(O)CN2CCN(Cc3ccccc3)CC2)c(C)c1.[Cl-].[Cl-]
InChIInChI=1S/C23H32N2O2.2ClH/c1-18-13-19(2)23(20(3)14-18)27-17-22(26)16-25-11-9-24(10-12-25)15-21-7-5-4-6-8-21;;/h4-8,13-14,22,26H,9-12,15-17H2,1-3H3;2*1H/p-2
InChIKeyPEMMJRJPZWMSNB-UHFFFAOYSA-L
XLogP-2.82
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 5-2.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 2133676
1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride
CID 21237844
1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 18593233
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 1039041
(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol
CID 7150300
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 1351068
(2R)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol
CID 7150298
1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol
CID 4187801
1-(2,6-dimethylphenoxy)-3-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 23739744
(2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
CID 34065349
1-morpholin-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol;hydrochloride
CID 11971912
(2R)-1-(4-benzylpiperazin-1-yl)-3-propan-2-yloxypropan-2-ol
CID 889732

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride (CID 21237751) is 1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride is Cc1cc(C)c(OCC(O)CN2CCN(Cc3ccccc3)CC2)c(C)c1.[Cl-].[Cl-].
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride?
The InChIKey is PEMMJRJPZWMSNB-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H32N2O2.2ClH/c1-18-13-19(2)23(20(3)14-18)27-17-22(26)16-25-11-9-24(10-12-25)15-21-7-5-4-6-8-21;;/h4-8,13-14,22,26H,9-12,15-17H2,1-3H3;2*1H/p-2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride?
1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride has a molecular weight of 439.43 g/mol, XLogP of -2.82, 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-(2,4,6-trimethylphenoxy)propan-2-ol dichloride is sourced from PubChem (CID 21237751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).