[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone

C18H18N2O3 — CID 113079599

IUPAC[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H18N2O3/c21-18(14-4-2-1-3-5-14)20-10-8-19(9-11-20)15-6-7-16-17(12-15)23-13-22-16/h1-7,12H,8-11,13H2
InChIKeyIMABLUYCKZKHGB-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.38
Rot. Bonds2

About [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone

[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone (PubChem CID 113079599) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone
PubChem CID113079599
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H18N2O3/c21-18(14-4-2-1-3-5-14)20-10-8-19(9-11-20)15-6-7-16-17(12-15)23-13-22-16/h1-7,12H,8-11,13H2
InChIKeyIMABLUYCKZKHGB-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
3-[4-(1,3-benzodioxol-5-yl)piperazine-1-carbonyl]benzoate
CID 2051749
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113079610
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 113079614
(4-chlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methanone
CID 110363916
1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
CID 110368836
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1338039
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
[4-(3,4-difluorophenyl)piperazin-1-yl]-phenylmethanone
CID 113081342
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113108917

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone (CID 113079599) is [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone?
The InChIKey is IMABLUYCKZKHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-18(14-4-2-1-3-5-14)20-10-8-19(9-11-20)15-6-7-16-17(12-15)23-13-22-16/h1-7,12H,8-11,13H2.
What are the key properties of [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone?
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone 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 [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 113079599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).