1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride

C17H26Cl2N2O3 — CID 171297107

IUPAC1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.c1cc2c(cc1[C@@H](C1CCOCC1)N1CCNCC1)OCO2
InChIInChI=1S/C17H24N2O3.2ClH/c1-2-15-16(22-12-21-15)11-14(1)17(13-3-9-20-10-4-13)19-7-5-18-6-8-19;;/h1-2,11,13,17-18H,3-10,12H2;2*1H/t17-;;/m1../s1
InChIKeyKDUIOQOSBOQRET-ZEECNFPPSA-N
MW377.31 g/mol
LogP2.63
Rot. Bonds3

About 1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride

1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride (PubChem CID 171297107) has the molecular formula C17H26Cl2N2O3 and a molecular weight of 377.31 g/mol. Its IUPAC name is 1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
PubChem CID171297107
Molecular FormulaC17H26Cl2N2O3
Molecular Weight377.31 g/mol
Exact Mass376.13
IUPAC Name1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.c1cc2c(cc1[C@@H](C1CCOCC1)N1CCNCC1)OCO2
InChIInChI=1S/C17H24N2O3.2ClH/c1-2-15-16(22-12-21-15)11-14(1)17(13-3-9-20-10-4-13)19-7-5-18-6-8-19;;/h1-2,11,13,17-18H,3-10,12H2;2*1H/t17-;;/m1../s1
InChIKeyKDUIOQOSBOQRET-ZEECNFPPSA-N
XLogP2.63
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 28799283
1-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 28799286
1-[(S)-cyclobutyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 95489813
1-[(R)-2,3-dihydro-1-benzofuran-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288374
3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272818
1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171289486
1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171292729
1-[(R)-(3,5-dimethylphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288161
1-[(R)-[4-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171290879
1-[(1R)-1-(1,3-benzodioxol-5-yl)-2-cyclopropylethyl]piperazine
CID 171297111
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
CID 171287621
1-[(S)-cyclopentyl(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine;dihydrochloride
CID 171275740

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride (CID 171297107) is 1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride is Cl.Cl.c1cc2c(cc1[C@@H](C1CCOCC1)N1CCNCC1)OCO2.
What is the InChIKey of 1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride?
The InChIKey is KDUIOQOSBOQRET-ZEECNFPPSA-N. The full InChI is InChI=1S/C17H24N2O3.2ClH/c1-2-15-16(22-12-21-15)11-14(1)17(13-3-9-20-10-4-13)19-7-5-18-6-8-19;;/h1-2,11,13,17-18H,3-10,12H2;2*1H/t17-;;/m1../s1.
What are the key properties of 1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride?
1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride has a molecular weight of 377.31 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171297107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).