1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol;dihydrochloride

C19H32Cl2N2O3 — CID 45283651

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol;dihydrochloride
SMILESC=CC(C)(C)OCC(O)CN1CCN(c2ccc(OC)cc2)CC1.Cl.Cl
InChIInChI=1S/C19H30N2O3.2ClH/c1-5-19(2,3)24-15-17(22)14-20-10-12-21(13-11-20)16-6-8-18(23-4)9-7-16;;/h5-9,17,22H,1,10-15H2,2-4H3;2*1H
InChIKeyWTZOWDJEPLGFOK-UHFFFAOYSA-N
MW407.38 g/mol
LogP3.00
Rot. Bonds8

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol;dihydrochloride

1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol;dihydrochloride (PubChem CID 45283651) has the molecular formula C19H32Cl2N2O3 and a molecular weight of 407.38 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol;dihydrochloride
PubChem CID45283651
Molecular FormulaC19H32Cl2N2O3
Molecular Weight407.38 g/mol
Exact Mass406.18
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol;dihydrochloride
SMILESC=CC(C)(C)OCC(O)CN1CCN(c2ccc(OC)cc2)CC1.Cl.Cl
InChIInChI=1S/C19H30N2O3.2ClH/c1-5-19(2,3)24-15-17(22)14-20-10-12-21(13-11-20)16-6-8-18(23-4)9-7-16;;/h5-9,17,22H,1,10-15H2,2-4H3;2*1H
InChIKeyWTZOWDJEPLGFOK-UHFFFAOYSA-N
XLogP3.00
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 18593538
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
CID 6602951
(2R)-1-butoxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 30844662
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxy-2-prop-2-enylphenoxy)propan-2-ol chloride
CID 53314590
(2R)-1-chloro-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2106519
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 92946315
1-[4-(4-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 44785164
(2R)-1-(2-bromophenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 34066311
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1080818
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 3583119
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol;dihydrochloride
CID 45283774

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol;dihydrochloride?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol;dihydrochloride (CID 45283651) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol;dihydrochloride is C=CC(C)(C)OCC(O)CN1CCN(c2ccc(OC)cc2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol;dihydrochloride?
The InChIKey is WTZOWDJEPLGFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3.2ClH/c1-5-19(2,3)24-15-17(22)14-20-10-12-21(13-11-20)16-6-8-18(23-4)9-7-16;;/h5-9,17,22H,1,10-15H2,2-4H3;2*1H.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol;dihydrochloride?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol;dihydrochloride has a molecular weight of 407.38 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol;dihydrochloride is sourced from PubChem (CID 45283651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).