N-(8-azabicyclo[3.2.1]octan-3-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride

C15H18Cl2N2O3 — CID 119459246

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride
SMILESCl.O=C(NC1CC2CCC(C1)N2)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C15H17ClN2O3.ClH/c16-12-3-8(4-13-14(12)21-7-20-13)15(19)18-11-5-9-1-2-10(6-11)17-9;/h3-4,9-11,17H,1-2,5-7H2,(H,18,19);1H
InChIKeyZBXFNXKNTGMTNY-UHFFFAOYSA-N
MW345.23 g/mol
LogP2.50
Rot. Bonds2

About N-(8-azabicyclo[3.2.1]octan-3-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride (PubChem CID 119459246) has the molecular formula C15H18Cl2N2O3 and a molecular weight of 345.23 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride
PubChem CID119459246
Molecular FormulaC15H18Cl2N2O3
Molecular Weight345.23 g/mol
Exact Mass344.07
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride
SMILESCl.O=C(NC1CC2CCC(C1)N2)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C15H17ClN2O3.ClH/c16-12-3-8(4-13-14(12)21-7-20-13)15(19)18-11-5-9-1-2-10(6-11)17-9;/h3-4,9-11,17H,1-2,5-7H2,(H,18,19);1H
InChIKeyZBXFNXKNTGMTNY-UHFFFAOYSA-N
XLogP2.50
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 61238980
N-(8-azabicyclo[3.2.1]octan-3-yl)-3,4-dichlorobenzamide
CID 61238974
7-chloro-N-[(1S)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51465630
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 38833096
7-chloro-N-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 95629631
6-chloro-N-(4-hydroxycyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 78810988
N-(8-azabicyclo[3.2.1]octan-3-yl)-3,5-dimethoxybenzamide;hydrochloride
CID 119455135
7-chloro-N-[4-(4-methylpiperidin-1-yl)butyl]-1,3-benzodioxole-5-carboxamide
CID 55716363
7-chloro-N-[2-(ethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9224824
7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide
CID 119389791
N-(1-amino-2-cyclopropylpropan-2-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119575688
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride (CID 119459246) is N-(8-azabicyclo[3.2.1]octan-3-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride is Cl.O=C(NC1CC2CCC(C1)N2)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride?
The InChIKey is ZBXFNXKNTGMTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3.ClH/c16-12-3-8(4-13-14(12)21-7-20-13)15(19)18-11-5-9-1-2-10(6-11)17-9;/h3-4,9-11,17H,1-2,5-7H2,(H,18,19);1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride has a molecular weight of 345.23 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119459246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).