N-(1-cyanocyclohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C16H18N2O3 — CID 61120527

IUPACN-(1-cyanocyclohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESN#CC1(NC(=O)c2cccc3c2OCCO3)CCCCC1
InChIInChI=1S/C16H18N2O3/c17-11-16(7-2-1-3-8-16)18-15(19)12-5-4-6-13-14(12)21-10-9-20-13/h4-6H,1-3,7-10H2,(H,18,19)
InChIKeyLFFVTNZNQWCTAS-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.41
Rot. Bonds2

About N-(1-cyanocyclohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-(1-cyanocyclohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 61120527) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID61120527
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-(1-cyanocyclohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESN#CC1(NC(=O)c2cccc3c2OCCO3)CCCCC1
InChIInChI=1S/C16H18N2O3/c17-11-16(7-2-1-3-8-16)18-15(19)12-5-4-6-13-14(12)21-10-9-20-13/h4-6H,1-3,7-10H2,(H,18,19)
InChIKeyLFFVTNZNQWCTAS-UHFFFAOYSA-N
XLogP2.41
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(1-cyanocyclohexyl)benzamide
CID 110474346
3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide
CID 106547595
N-[(3R)-1-oxaspiro[4.5]decan-3-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 124751545
N-(1-cyanocyclopentyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 86913663
N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687
N-(1-cyanocyclooctyl)furan-2-carboxamide
CID 54904517
N-(1-cyanocyclohexyl)-2-(difluoromethoxy)benzamide
CID 60704762
N-(methylideneamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 163477302
N-(1-cyanocyclooctyl)-3-fluorobenzamide
CID 60968532
N-(1-cyanocyclopentyl)-2-methylfuran-3-carboxamide
CID 60704628
N-(1-cyanocycloheptyl)-3-iodobenzamide
CID 54904742
N-(1-cyanocyclohexyl)-4-hydroxybenzamide
CID 60717123

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 61120527) is N-(1-cyanocyclohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is N#CC1(NC(=O)c2cccc3c2OCCO3)CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is LFFVTNZNQWCTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c17-11-16(7-2-1-3-8-16)18-15(19)12-5-4-6-13-14(12)21-10-9-20-13/h4-6H,1-3,7-10H2,(H,18,19).
What are the key properties of N-(1-cyanocyclohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-(1-cyanocyclohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 286.33 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 61120527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).