1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride

C22H31ClN2O3 — CID 24761419

IUPAC1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
SMILESCOc1ccc(N2CCN(CC(O)COc3cc(C)ccc3C)CC2)cc1.Cl
InChIInChI=1S/C22H30N2O3.ClH/c1-17-4-5-18(2)22(14-17)27-16-20(25)15-23-10-12-24(13-11-23)19-6-8-21(26-3)9-7-19;/h4-9,14,20,25H,10-13,15-16H2,1-3H3;1H
InChIKeyYKXRQLAAVDKCSN-UHFFFAOYSA-N
MW406.95 g/mol
LogP3.30
Rot. Bonds7

About 1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride

1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride (PubChem CID 24761419) has the molecular formula C22H31ClN2O3 and a molecular weight of 406.95 g/mol. Its IUPAC name is 1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
PubChem CID24761419
Molecular FormulaC22H31ClN2O3
Molecular Weight406.95 g/mol
Exact Mass406.20
IUPAC Name1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
SMILESCOc1ccc(N2CCN(CC(O)COc3cc(C)ccc3C)CC2)cc1.Cl
InChIInChI=1S/C22H30N2O3.ClH/c1-17-4-5-18(2)22(14-17)27-16-20(25)15-23-10-12-24(13-11-23)19-6-8-21(26-3)9-7-19;/h4-9,14,20,25H,10-13,15-16H2,1-3H3;1H
InChIKeyYKXRQLAAVDKCSN-UHFFFAOYSA-N
XLogP3.30
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
The IUPAC name of 1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride (CID 24761419) is 1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride is COc1ccc(N2CCN(CC(O)COc3cc(C)ccc3C)CC2)cc1.Cl.
What is the InChIKey of 1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
The InChIKey is YKXRQLAAVDKCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3.ClH/c1-17-4-5-18(2)22(14-17)27-16-20(25)15-23-10-12-24(13-11-23)19-6-8-21(26-3)9-7-19;/h4-9,14,20,25H,10-13,15-16H2,1-3H3;1H.
What are the key properties of 1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride has a molecular weight of 406.95 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride is sourced from PubChem (CID 24761419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).