2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride

C17H24Cl2N2O3 — CID 119544338

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCNCC1CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CC1.Cl
InChIInChI=1S/C17H23ClN2O3.ClH/c1-19-11-12-2-4-20(5-3-12)16(21)10-13-8-14(18)17-15(9-13)22-6-7-23-17;/h8-9,12,19H,2-7,10-11H2,1H3;1H
InChIKeyZBYMOXDOQAVNFV-UHFFFAOYSA-N
MW375.30 g/mol
LogP2.53
Rot. Bonds4

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 119544338) has the molecular formula C17H24Cl2N2O3 and a molecular weight of 375.30 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
PubChem CID119544338
Molecular FormulaC17H24Cl2N2O3
Molecular Weight375.30 g/mol
Exact Mass374.12
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCNCC1CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CC1.Cl
InChIInChI=1S/C17H23ClN2O3.ClH/c1-19-11-12-2-4-20(5-3-12)16(21)10-13-8-14(18)17-15(9-13)22-6-7-23-17;/h8-9,12,19H,2-7,10-11H2,1H3;1H
InChIKeyZBYMOXDOQAVNFV-UHFFFAOYSA-N
XLogP2.53
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride with MolForge

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 119410841
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone;hydrochloride
CID 120815208
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
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 120815209
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134041986
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78830027
1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 119922474
(2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid
CID 125120631
tert-butyl (3aR,6aS)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 99802382
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 86971157
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethanone
CID 55493624
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119355973

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride (CID 119544338) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride is CNCC1CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CC1.Cl.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is ZBYMOXDOQAVNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3.ClH/c1-19-11-12-2-4-20(5-3-12)16(21)10-13-8-14(18)17-15(9-13)22-6-7-23-17;/h8-9,12,19H,2-7,10-11H2,1H3;1H.
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 375.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119544338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).