1-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]piperidin-1-yl]ethanone

C16H22N2O3 — CID 43434024

IUPAC1-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NC(C)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H22N2O3/c1-11(13-3-4-15-16(9-13)21-10-20-15)17-14-5-7-18(8-6-14)12(2)19/h3-4,9,11,14,17H,5-8,10H2,1-2H3
InChIKeyDEXAEMSRRJIRNY-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.08
Rot. Bonds3

About 1-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]piperidin-1-yl]ethanone

1-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]piperidin-1-yl]ethanone (PubChem CID 43434024) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]piperidin-1-yl]ethanone
PubChem CID43434024
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NC(C)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H22N2O3/c1-11(13-3-4-15-16(9-13)21-10-20-15)17-14-5-7-18(8-6-14)12(2)19/h3-4,9,11,14,17H,5-8,10H2,1-2H3
InChIKeyDEXAEMSRRJIRNY-UHFFFAOYSA-N
XLogP2.08
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[1-(1,3-benzodioxol-5-yl)ethylamino]pyrrolidin-1-yl]-cyclopentylmethanone
CID 84588722
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclopentanamine
CID 43190395
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethylpiperidin-4-amine
CID 43689424
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexanamine
CID 43189952
1-[4-[1-(4-propan-2-ylphenyl)ethylamino]piperidin-1-yl]ethanone
CID 43223361
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 134002034
1-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]piperidin-1-yl]ethanone
CID 81352402
1-[4-[1-(3-bromophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43426728
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea
CID 47139460
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethylpiperidin-3-amine
CID 61171729
1-N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexane-1,3-diamine
CID 79458936
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]piperidin-1-yl]ethanone (CID 43434024) is 1-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]piperidin-1-yl]ethanone is CC(=O)N1CCC(NC(C)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]piperidin-1-yl]ethanone?
The InChIKey is DEXAEMSRRJIRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(13-3-4-15-16(9-13)21-10-20-15)17-14-5-7-18(8-6-14)12(2)19/h3-4,9,11,14,17H,5-8,10H2,1-2H3.
What are the key properties of 1-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]piperidin-1-yl]ethanone?
1-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]piperidin-1-yl]ethanone has a molecular weight of 290.36 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 43434024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).