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

C21H28Cl2N2O2-2 — CID 21237602

IUPAC1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride
SMILESCc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)c(C)c1.[Cl-].[Cl-]
InChIInChI=1S/C21H28N2O2.2ClH/c1-17-8-9-21(18(2)14-17)25-16-20(24)15-22-10-12-23(13-11-22)19-6-4-3-5-7-19;;/h3-9,14,20,24H,10-13,15-16H2,1-2H3;2*1H/p-2
InChIKeyMXNFXUFQKOQLHQ-UHFFFAOYSA-L
MW411.37 g/mol
LogP-3.13
Rot. Bonds6

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

1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride (PubChem CID 21237602) has the molecular formula C21H28Cl2N2O2-2 and a molecular weight of 411.37 g/mol. Its IUPAC name is 1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride.

Molecular Properties

Compound Name1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride
PubChem CID21237602
Molecular FormulaC21H28Cl2N2O2-2
Molecular Weight411.37 g/mol
Exact Mass410.15
IUPAC Name1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride
SMILESCc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)c(C)c1.[Cl-].[Cl-]
InChIInChI=1S/C21H28N2O2.2ClH/c1-17-8-9-21(18(2)14-17)25-16-20(24)15-22-10-12-23(13-11-22)19-6-4-3-5-7-19;;/h3-9,14,20,24H,10-13,15-16H2,1-2H3;2*1H/p-2
InChIKeyMXNFXUFQKOQLHQ-UHFFFAOYSA-L
XLogP-3.13
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 5-3.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(2,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1325318
(2R)-1-(2,4-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1036651
1-(2,4-dimethylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 24761594
1-(2,4-dimethylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2770308
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656
1-(2,4-dimethylphenoxy)-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 2770287
1-(2,6-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2882652
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2873605
1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882985
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2873604
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride?
The IUPAC name of 1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride (CID 21237602) is 1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride.
What is the SMILES notation for 1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride?
The canonical SMILES for 1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride is Cc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)c(C)c1.[Cl-].[Cl-].
What is the InChIKey of 1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride?
The InChIKey is MXNFXUFQKOQLHQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H28N2O2.2ClH/c1-17-8-9-21(18(2)14-17)25-16-20(24)15-22-10-12-23(13-11-22)19-6-4-3-5-7-19;;/h3-9,14,20,24H,10-13,15-16H2,1-2H3;2*1H/p-2.
What are the key properties of 1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride?
1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride has a molecular weight of 411.37 g/mol, XLogP of -3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride is sourced from PubChem (CID 21237602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).