1-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone

C16H21NO3 — CID 62331814

IUPAC1-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCN(CC(=O)c2ccc3c(c2)OCO3)C(C)C1
InChIInChI=1S/C16H21NO3/c1-11-5-6-17(12(2)7-11)9-14(18)13-3-4-15-16(8-13)20-10-19-15/h3-4,8,11-12H,5-7,9-10H2,1-2H3
InChIKeyUUWNGMBNOOCRNW-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.72
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone

1-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone (PubChem CID 62331814) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone
PubChem CID62331814
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCN(CC(=O)c2ccc3c(c2)OCO3)C(C)C1
InChIInChI=1S/C16H21NO3/c1-11-5-6-17(12(2)7-11)9-14(18)13-3-4-15-16(8-13)20-10-19-15/h3-4,8,11-12H,5-7,9-10H2,1-2H3
InChIKeyUUWNGMBNOOCRNW-UHFFFAOYSA-N
XLogP2.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102782490
1-(4-chlorophenyl)-2-(2,4-dimethylpiperidin-1-yl)ethanone
CID 62332508
1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone
CID 43800920
1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
CID 84582371
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
tert-butyl N-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771200
4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde
CID 94285024
N-[2-(4-methylpiperidin-1-yl)propyl]-1,3-benzodioxole-5-carboxamide
CID 112502468
1-(3-bromothiophen-2-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone
CID 62330006
1-(1,3-benzodioxol-5-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63635151
ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368868
1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone
CID 82114127

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone (CID 62331814) is 1-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone is CC1CCN(CC(=O)c2ccc3c(c2)OCO3)C(C)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone?
The InChIKey is UUWNGMBNOOCRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-5-6-17(12(2)7-11)9-14(18)13-3-4-15-16(8-13)20-10-19-15/h3-4,8,11-12H,5-7,9-10H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone?
1-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone has a molecular weight of 275.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 62331814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).