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

C17H22N2O3 — CID 157020130

IUPAC2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone
SMILESCC1CN(C2CC2)CCN1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N2O3/c1-12-10-18(14-3-4-14)6-7-19(12)17(20)9-13-2-5-15-16(8-13)22-11-21-15/h2,5,8,12,14H,3-4,6-7,9-11H2,1H3
InChIKeyARVYUSODBQXEBP-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.65
Rot. Bonds3

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

2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone (PubChem CID 157020130) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone
PubChem CID157020130
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone
SMILESCC1CN(C2CC2)CCN1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N2O3/c1-12-10-18(14-3-4-14)6-7-19(12)17(20)9-13-2-5-15-16(8-13)22-11-21-15/h2,5,8,12,14H,3-4,6-7,9-11H2,1H3
InChIKeyARVYUSODBQXEBP-UHFFFAOYSA-N
XLogP1.65
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 71938374
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 56817847
1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801526
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
CID 154753498
N-(1-cyclopropylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43051431
(2S,4S)-4-amino-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide
CID 56702984
1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-3-cyclopropylimidazolidine-2,4-dione
CID 126852917
1-(3-aminoazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone;hydrochloride
CID 154896938

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone (CID 157020130) is 2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone is CC1CN(C2CC2)CCN1C(=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone?
The InChIKey is ARVYUSODBQXEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12-10-18(14-3-4-14)6-7-19(12)17(20)9-13-2-5-15-16(8-13)22-11-21-15/h2,5,8,12,14H,3-4,6-7,9-11H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone?
2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone has a molecular weight of 302.37 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 157020130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).