1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C18H24N2O4 — CID 110801526

IUPAC1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H24N2O4/c1-18(2,3)17(22)20-8-6-19(7-9-20)16(21)11-13-4-5-14-15(10-13)24-12-23-14/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyIBDLTFMSZMMIQE-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.67
Rot. Bonds2

About 1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 110801526) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID110801526
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H24N2O4/c1-18(2,3)17(22)20-8-6-19(7-9-20)16(21)11-13-4-5-14-15(10-13)24-12-23-14/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyIBDLTFMSZMMIQE-UHFFFAOYSA-N
XLogP1.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801585
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 110805106
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
1-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801525
2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110802155
5-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one
CID 29150750
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224404
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799872
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817960
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 110801526) is 1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is IBDLTFMSZMMIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-18(2,3)17(22)20-8-6-19(7-9-20)16(21)11-13-4-5-14-15(10-13)24-12-23-14/h4-5,10H,6-9,11-12H2,1-3H3.
What are the key properties of 1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 332.40 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 110801526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).