5-amino-6-chloro-8-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;hydrochloride

C19H28Cl2N2O4 — CID 70092978

IUPAC5-amino-6-chloro-8-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;hydrochloride
SMILESCC(C)CN1CCC(Cc2cc(Cl)c(N)c3c2OCC(C(=O)O)O3)CC1.Cl
InChIInChI=1S/C19H27ClN2O4.ClH/c1-11(2)9-22-5-3-12(4-6-22)7-13-8-14(20)16(21)18-17(13)25-10-15(26-18)19(23)24;/h8,11-12,15H,3-7,9-10,21H2,1-2H3,(H,23,24);1H
InChIKeyQZHGISVXOUWFOD-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.48
Rot. Bonds5

About 5-amino-6-chloro-8-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;hydrochloride

5-amino-6-chloro-8-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;hydrochloride (PubChem CID 70092978) has the molecular formula C19H28Cl2N2O4 and a molecular weight of 419.35 g/mol. Its IUPAC name is 5-amino-6-chloro-8-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-amino-6-chloro-8-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;hydrochloride
PubChem CID70092978
Molecular FormulaC19H28Cl2N2O4
Molecular Weight419.35 g/mol
Exact Mass418.14
IUPAC Name5-amino-6-chloro-8-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;hydrochloride
SMILESCC(C)CN1CCC(Cc2cc(Cl)c(N)c3c2OCC(C(=O)O)O3)CC1.Cl
InChIInChI=1S/C19H27ClN2O4.ClH/c1-11(2)9-22-5-3-12(4-6-22)7-13-8-14(20)16(21)18-17(13)25-10-15(26-18)19(23)24;/h8,11-12,15H,3-7,9-10,21H2,1-2H3,(H,23,24);1H
InChIKeyQZHGISVXOUWFOD-UHFFFAOYSA-N
XLogP3.48
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-8-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;hydrochloride?
The IUPAC name of 5-amino-6-chloro-8-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;hydrochloride (CID 70092978) is 5-amino-6-chloro-8-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-amino-6-chloro-8-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 5-amino-6-chloro-8-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;hydrochloride is CC(C)CN1CCC(Cc2cc(Cl)c(N)c3c2OCC(C(=O)O)O3)CC1.Cl.
What is the InChIKey of 5-amino-6-chloro-8-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;hydrochloride?
The InChIKey is QZHGISVXOUWFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O4.ClH/c1-11(2)9-22-5-3-12(4-6-22)7-13-8-14(20)16(21)18-17(13)25-10-15(26-18)19(23)24;/h8,11-12,15H,3-7,9-10,21H2,1-2H3,(H,23,24);1H.
What are the key properties of 5-amino-6-chloro-8-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;hydrochloride?
5-amino-6-chloro-8-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;hydrochloride has a molecular weight of 419.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-8-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70092978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).