1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone;hydrochloride

C17H24Cl2N2O3 — CID 120815208

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone;hydrochloride
SMILESCC1(C)CN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CCC1N.Cl
InChIInChI=1S/C17H23ClN2O3.ClH/c1-17(2)10-20(4-3-14(17)19)15(21)9-11-7-12(18)16-13(8-11)22-5-6-23-16;/h7-8,14H,3-6,9-10,19H2,1-2H3;1H
InChIKeyIVALMGHSNWMYJO-UHFFFAOYSA-N
MW375.30 g/mol
LogP2.66
Rot. Bonds2

About 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone;hydrochloride

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone;hydrochloride (PubChem CID 120815208) has the molecular formula C17H24Cl2N2O3 and a molecular weight of 375.30 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone;hydrochloride
PubChem CID120815208
Molecular FormulaC17H24Cl2N2O3
Molecular Weight375.30 g/mol
Exact Mass374.12
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone;hydrochloride
SMILESCC1(C)CN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CCC1N.Cl
InChIInChI=1S/C17H23ClN2O3.ClH/c1-17(2)10-20(4-3-14(17)19)15(21)9-11-7-12(18)16-13(8-11)22-5-6-23-16;/h7-8,14H,3-6,9-10,19H2,1-2H3;1H
InChIKeyIVALMGHSNWMYJO-UHFFFAOYSA-N
XLogP2.66
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 120815209
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 119410841
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119544338
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119636684
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134041986
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,4-dichlorophenyl)ethanone
CID 120818845
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78830027
(2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid
CID 125120631
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119355973
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2,4-dichlorophenyl)propan-1-one;hydrochloride
CID 120817658
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 56798567
1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 94487242

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone;hydrochloride?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone;hydrochloride (CID 120815208) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone;hydrochloride?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone;hydrochloride is CC1(C)CN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CCC1N.Cl.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone;hydrochloride?
The InChIKey is IVALMGHSNWMYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3.ClH/c1-17(2)10-20(4-3-14(17)19)15(21)9-11-7-12(18)16-13(8-11)22-5-6-23-16;/h7-8,14H,3-6,9-10,19H2,1-2H3;1H.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone;hydrochloride?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone;hydrochloride has a molecular weight of 375.30 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone;hydrochloride is sourced from PubChem (CID 120815208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).