1-[(2-phenyl-1,3-benzodioxol-5-yl)methyl]piperazine

C18H20N2O2 — CID 54009487

IUPAC1-[(2-phenyl-1,3-benzodioxol-5-yl)methyl]piperazine
SMILESc1ccc(C2Oc3ccc(CN4CCNCC4)cc3O2)cc1
InChIInChI=1S/C18H20N2O2/c1-2-4-15(5-3-1)18-21-16-7-6-14(12-17(16)22-18)13-20-10-8-19-9-11-20/h1-7,12,18-19H,8-11,13H2
InChIKeyKRGXXFFBGMOAGL-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.56
Rot. Bonds3

About 1-[(2-phenyl-1,3-benzodioxol-5-yl)methyl]piperazine

1-[(2-phenyl-1,3-benzodioxol-5-yl)methyl]piperazine (PubChem CID 54009487) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-[(2-phenyl-1,3-benzodioxol-5-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(2-phenyl-1,3-benzodioxol-5-yl)methyl]piperazine
PubChem CID54009487
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name1-[(2-phenyl-1,3-benzodioxol-5-yl)methyl]piperazine
SMILESc1ccc(C2Oc3ccc(CN4CCNCC4)cc3O2)cc1
InChIInChI=1S/C18H20N2O2/c1-2-4-15(5-3-1)18-21-16-7-6-14(12-17(16)22-18)13-20-10-8-19-9-11-20/h1-7,12,18-19H,8-11,13H2
InChIKeyKRGXXFFBGMOAGL-UHFFFAOYSA-N
XLogP2.56
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azane;1-benzylpiperazine
CID 174866973
6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride
CID 22326733
1-[(3-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]piperazine
CID 117203737
1-(4H-1,3-benzodioxin-6-ylmethyl)piperazine
CID 57288716
1-[(4-methyl-3-phenylphenyl)methyl]piperazine
CID 117420356
1-[(4-fluoro-3-phenylphenyl)methyl]piperazine
CID 117429281
1-benzylimidazolidine;hydrochloride
CID 141144988
[3-(piperazin-1-ylmethyl)phenyl]methanol
CID 23023149
1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[3-(trifluoromethyl)phenyl]piperazine
CID 69265323
4-(piperazin-1-ylmethyl)-1H-pyridin-2-one
CID 82505119
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406

Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenyl-1,3-benzodioxol-5-yl)methyl]piperazine?
The IUPAC name of 1-[(2-phenyl-1,3-benzodioxol-5-yl)methyl]piperazine (CID 54009487) is 1-[(2-phenyl-1,3-benzodioxol-5-yl)methyl]piperazine.
What is the SMILES notation for 1-[(2-phenyl-1,3-benzodioxol-5-yl)methyl]piperazine?
The canonical SMILES for 1-[(2-phenyl-1,3-benzodioxol-5-yl)methyl]piperazine is c1ccc(C2Oc3ccc(CN4CCNCC4)cc3O2)cc1.
What is the InChIKey of 1-[(2-phenyl-1,3-benzodioxol-5-yl)methyl]piperazine?
The InChIKey is KRGXXFFBGMOAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-2-4-15(5-3-1)18-21-16-7-6-14(12-17(16)22-18)13-20-10-8-19-9-11-20/h1-7,12,18-19H,8-11,13H2.
What are the key properties of 1-[(2-phenyl-1,3-benzodioxol-5-yl)methyl]piperazine?
1-[(2-phenyl-1,3-benzodioxol-5-yl)methyl]piperazine has a molecular weight of 296.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenyl-1,3-benzodioxol-5-yl)methyl]piperazine is sourced from PubChem (CID 54009487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).