1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride

C24H31ClN2O4 — CID 6602933

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
SMILESC=CCc1ccccc1OCC(O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.Cl
InChIInChI=1S/C24H30N2O4.ClH/c1-2-5-20-6-3-4-7-22(20)28-17-21(27)16-26-12-10-25(11-13-26)15-19-8-9-23-24(14-19)30-18-29-23;/h2-4,6-9,14,21,27H,1,5,10-13,15-18H2;1H
InChIKeyLRIFMNKYASILOU-UHFFFAOYSA-N
MW446.98 g/mol
LogP3.12
Rot. Bonds9

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride (PubChem CID 6602933) has the molecular formula C24H31ClN2O4 and a molecular weight of 446.98 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
PubChem CID6602933
Molecular FormulaC24H31ClN2O4
Molecular Weight446.98 g/mol
Exact Mass446.20
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
SMILESC=CCc1ccccc1OCC(O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.Cl
InChIInChI=1S/C24H30N2O4.ClH/c1-2-5-20-6-3-4-7-22(20)28-17-21(27)16-26-12-10-25(11-13-26)15-19-8-9-23-24(14-19)30-18-29-23;/h2-4,6-9,14,21,27H,1,5,10-13,15-18H2;1H
InChIKeyLRIFMNKYASILOU-UHFFFAOYSA-N
XLogP3.12
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride (CID 6602933) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride is C=CCc1ccccc1OCC(O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.Cl.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is LRIFMNKYASILOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4.ClH/c1-2-5-20-6-3-4-7-22(20)28-17-21(27)16-26-12-10-25(11-13-26)15-19-8-9-23-24(14-19)30-18-29-23;/h2-4,6-9,14,21,27H,1,5,10-13,15-18H2;1H.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 446.98 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 6602933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).