1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-chloro-2,2-dimethylpropan-1-one

C17H21ClN2O4 — CID 108569973

IUPAC1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
SMILESCC(C)(CCl)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H21ClN2O4/c1-17(2,10-18)16(22)20-7-5-19(6-8-20)15(21)12-3-4-13-14(9-12)24-11-23-13/h3-4,9H,5-8,10-11H2,1-2H3
InChIKeyONYWOKPSEQUSQW-UHFFFAOYSA-N
MW352.82 g/mol
LogP1.96
Rot. Bonds3

About 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-chloro-2,2-dimethylpropan-1-one

1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-chloro-2,2-dimethylpropan-1-one (PubChem CID 108569973) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-chloro-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
PubChem CID108569973
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
SMILESCC(C)(CCl)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H21ClN2O4/c1-17(2,10-18)16(22)20-7-5-19(6-8-20)15(21)12-3-4-13-14(9-12)24-11-23-13/h3-4,9H,5-8,10-11H2,1-2H3
InChIKeyONYWOKPSEQUSQW-UHFFFAOYSA-N
XLogP1.96
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 36869549
2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 22593990
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one
CID 42896626
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
1,3-benzodioxol-5-yl-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 36886342
1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17105175

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-chloro-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-chloro-2,2-dimethylpropan-1-one (CID 108569973) is 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-chloro-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-chloro-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-chloro-2,2-dimethylpropan-1-one is CC(C)(CCl)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-chloro-2,2-dimethylpropan-1-one?
The InChIKey is ONYWOKPSEQUSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c1-17(2,10-18)16(22)20-7-5-19(6-8-20)15(21)12-3-4-13-14(9-12)24-11-23-13/h3-4,9H,5-8,10-11H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-chloro-2,2-dimethylpropan-1-one?
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-chloro-2,2-dimethylpropan-1-one has a molecular weight of 352.82 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-chloro-2,2-dimethylpropan-1-one is sourced from PubChem (CID 108569973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).