(3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

C17H26N2O3 — CID 171190295

IUPAC(3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCC(C)(CO)[C@H](c1cccc2c1OCCO2)N1CCNCC1
InChIInChI=1S/C17H26N2O3/c1-17(2,12-20)16(19-8-6-18-7-9-19)13-4-3-5-14-15(13)22-11-10-21-14/h3-5,16,18,20H,6-12H2,1-2H3/t16-/m0/s1
InChIKeyJWVUPFQUCCVQEE-INIZCTEOSA-N
MW306.41 g/mol
LogP1.42
Rot. Bonds4

About (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

(3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (PubChem CID 171190295) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
PubChem CID171190295
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCC(C)(CO)[C@H](c1cccc2c1OCCO2)N1CCNCC1
InChIInChI=1S/C17H26N2O3/c1-17(2,12-20)16(19-8-6-18-7-9-19)13-4-3-5-14-15(13)22-11-10-21-14/h3-5,16,18,20H,6-12H2,1-2H3/t16-/m0/s1
InChIKeyJWVUPFQUCCVQEE-INIZCTEOSA-N
XLogP1.42
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol with MolForge

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Related Compounds

(3S)-3-(1,3-benzodioxol-4-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190601
(3S)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180081
(3S)-3-(1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176183
(3R)-3-(2,3-dichlorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190034
(3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171175810
1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171294856
(3R)-3-(2-chloro-3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171176270
2-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoic acid;hydrochloride
CID 171189956
(3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190872
(3R)-3-(2-ethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189996
(3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171178289
1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171282209

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (CID 171190295) is (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is CC(C)(CO)[C@H](c1cccc2c1OCCO2)N1CCNCC1.
What is the InChIKey of (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The InChIKey is JWVUPFQUCCVQEE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-17(2,12-20)16(19-8-6-18-7-9-19)13-4-3-5-14-15(13)22-11-10-21-14/h3-5,16,18,20H,6-12H2,1-2H3/t16-/m0/s1.
What are the key properties of (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
(3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol has a molecular weight of 306.41 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171190295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).