1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone

C18H18N2O3 — CID 660185

IUPAC1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H18N2O3/c21-18(14-6-7-16-17(12-14)23-13-22-16)20-10-8-19(9-11-20)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2
InChIKeyZDUDOOVGMYXYIF-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.38
Rot. Bonds2

About 1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone

1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone (PubChem CID 660185) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
PubChem CID660185
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H18N2O3/c21-18(14-6-7-16-17(12-14)23-13-22-16)20-10-8-19(9-11-20)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2
InChIKeyZDUDOOVGMYXYIF-UHFFFAOYSA-N
XLogP2.38
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone
CID 113079599
1,3-benzodioxol-5-yl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 798083
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
(7-bromo-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 167956101
1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077448
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 113076112
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 113079614
1,3-benzodioxol-5-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]methanone
CID 110642266
[4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 119944182

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone (CID 660185) is 1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is ZDUDOOVGMYXYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-18(14-6-7-16-17(12-14)23-13-22-16)20-10-8-19(9-11-20)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2.
What are the key properties of 1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone?
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 310.35 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 660185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).