2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone

C19H28N2O3 — CID 86911654

IUPAC2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)CN(CC)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H28N2O3/c1-3-16-7-5-6-10-21(16)19(22)13-20(4-2)12-15-8-9-17-18(11-15)24-14-23-17/h8-9,11,16H,3-7,10,12-14H2,1-2H3
InChIKeyAXHKRLIUMWQPKE-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.03
Rot. Bonds6

About 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone

2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone (PubChem CID 86911654) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone
PubChem CID86911654
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)CN(CC)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H28N2O3/c1-3-16-7-5-6-10-21(16)19(22)13-20(4-2)12-15-8-9-17-18(11-15)24-14-23-17/h8-9,11,16H,3-7,10,12-14H2,1-2H3
InChIKeyAXHKRLIUMWQPKE-UHFFFAOYSA-N
XLogP3.03
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethane-1,2-dione
CID 108523594
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-cycloheptylacetamide
CID 51260808
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-ethylpiperidin-1-yl]prop-2-en-1-one
CID 692638
2-(1,3-benzodioxol-5-yl)-1-[2-(2,2-diphenylethyl)piperidin-1-yl]ethanone
CID 19034041
2-(dipropylamino)-1-(2-ethylpiperidin-1-yl)ethanone
CID 86910548
3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 51095041
N-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-N-[(3-methylphenyl)methyl]acetamide
CID 113161630
3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea
CID 100857771
1-(2-ethylpiperidin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 61399838
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60655395
1-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-pyrrolidin-1-ylpropan-2-ol
CID 47022512
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55712469

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone (CID 86911654) is 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone is CCC1CCCCN1C(=O)CN(CC)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone?
The InChIKey is AXHKRLIUMWQPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-3-16-7-5-6-10-21(16)19(22)13-20(4-2)12-15-8-9-17-18(11-15)24-14-23-17/h8-9,11,16H,3-7,10,12-14H2,1-2H3.
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone?
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone has a molecular weight of 332.44 g/mol, XLogP of 3.03, 6 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-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 86911654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).