3-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride

C16H23ClN2O3 — CID 119699854

IUPAC3-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCC(NC(=O)C1CCCC(N)C1)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-10(11-5-6-14-15(8-11)21-9-20-14)18-16(19)12-3-2-4-13(17)7-12;/h5-6,8,10,12-13H,2-4,7,9,17H2,1H3,(H,18,19);1H
InChIKeyQHBOQBKWGFYOGS-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.53
Rot. Bonds3

About 3-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride

3-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 119699854) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 3-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID119699854
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name3-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCC(NC(=O)C1CCCC(N)C1)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-10(11-5-6-14-15(8-11)21-9-20-14)18-16(19)12-3-2-4-13(17)7-12;/h5-6,8,10,12-13H,2-4,7,9,17H2,1H3,(H,18,19);1H
InChIKeyQHBOQBKWGFYOGS-UHFFFAOYSA-N
XLogP2.53
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119688683
4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672858
3-amino-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119691302
3-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 81349509
1-N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexane-1,3-diamine
CID 79458936
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 134002034
N-[1-(1,3-benzodioxol-5-yl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119276718
2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclopentane-1-carboxamide
CID 64824329
3-amino-N-[1-(3,4,5-trimethoxyphenyl)ethyl]cyclohexane-1-carboxamide
CID 119720260
N-[1-(1,3-benzodioxol-5-yl)ethyl]piperidine-2-carboxamide
CID 43704400
3-amino-N-[1-(4-pyridin-4-ylphenyl)ethyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119895790
3-amino-N-[1-(2-oxo-1,3-dihydroindol-5-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119736208

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 3-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride (CID 119699854) is 3-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride is CC(NC(=O)C1CCCC(N)C1)c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 3-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is QHBOQBKWGFYOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c1-10(11-5-6-14-15(8-11)21-9-20-14)18-16(19)12-3-2-4-13(17)7-12;/h5-6,8,10,12-13H,2-4,7,9,17H2,1H3,(H,18,19);1H.
What are the key properties of 3-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride?
3-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 119699854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).