[3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride

C16H23ClN2O3 — CID 119593436

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2cccc3c2OCCO3)C1.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-11(17)12-4-3-7-18(10-12)16(19)13-5-2-6-14-15(13)21-9-8-20-14;/h2,5-6,11-12H,3-4,7-10,17H2,1H3;1H
InChIKeyAOKZJDIUCUYQHG-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.08
Rot. Bonds2

About [3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride (PubChem CID 119593436) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
PubChem CID119593436
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2cccc3c2OCCO3)C1.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-11(17)12-4-3-7-18(10-12)16(19)13-5-2-6-14-15(13)21-9-8-20-14;/h2,5-6,11-12H,3-4,7-10,17H2,1H3;1H
InChIKeyAOKZJDIUCUYQHG-UHFFFAOYSA-N
XLogP2.08
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloropiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55188169
[3-(1-aminoethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830655
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-phenylmethanone;hydrochloride
CID 119592633
[3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119595456
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 124513786
tert-butyl N-[(3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]carbamate
CID 95178815
2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 129356194
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(2-benzylphenyl)methanone
CID 125135374
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 99848583
N-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]benzamide
CID 119595079
2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid
CID 129341908
2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-[(6-methyl-2-pyridinyl)methyl]piperidin-1-yl]methanone
CID 124980830

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride (CID 119593436) is [3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride is CC(N)C1CCCN(C(=O)c2cccc3c2OCCO3)C1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride?
The InChIKey is AOKZJDIUCUYQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c1-11(17)12-4-3-7-18(10-12)16(19)13-5-2-6-14-15(13)21-9-8-20-14;/h2,5-6,11-12H,3-4,7-10,17H2,1H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride is sourced from PubChem (CID 119593436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).