1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride

C23H30ClN2O4- — CID 53347882

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride
SMILESCc1cc(C)cc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.[Cl-]
InChIInChI=1S/C23H30N2O4.ClH/c1-17-9-18(2)11-21(10-17)27-15-20(26)14-25-7-5-24(6-8-25)13-19-3-4-22-23(12-19)29-16-28-22;/h3-4,9-12,20,26H,5-8,13-16H2,1-2H3;1H/p-1
InChIKeyVWEMXITTXUCIMG-UHFFFAOYSA-M
MW433.96 g/mol
LogP-0.41
Rot. Bonds7

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride (PubChem CID 53347882) has the molecular formula C23H30ClN2O4- and a molecular weight of 433.96 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride
PubChem CID53347882
Molecular FormulaC23H30ClN2O4-
Molecular Weight433.96 g/mol
Exact Mass433.19
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride
SMILESCc1cc(C)cc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.[Cl-]
InChIInChI=1S/C23H30N2O4.ClH/c1-17-9-18(2)11-21(10-17)27-15-20(26)14-25-7-5-24(6-8-25)13-19-3-4-22-23(12-19)29-16-28-22;/h3-4,9-12,20,26H,5-8,13-16H2,1-2H3;1H/p-1
InChIKeyVWEMXITTXUCIMG-UHFFFAOYSA-M
XLogP-0.41
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 2139548
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2884916
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 1039041
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 2370092
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
CID 6602968
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147889
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 1346948
1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 7473121
1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride
CID 21237844
1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 4832202
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 7951830
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dimethylphenoxy)propan-2-ol;dihydrochloride
CID 16800993

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride (CID 53347882) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride is Cc1cc(C)cc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.[Cl-].
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride?
The InChIKey is VWEMXITTXUCIMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30N2O4.ClH/c1-17-9-18(2)11-21(10-17)27-15-20(26)14-25-7-5-24(6-8-25)13-19-3-4-22-23(12-19)29-16-28-22;/h3-4,9-12,20,26H,5-8,13-16H2,1-2H3;1H/p-1.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride has a molecular weight of 433.96 g/mol, XLogP of -0.41, 7 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-(3,5-dimethylphenoxy)propan-2-ol chloride is sourced from PubChem (CID 53347882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).