N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide

C16H19NO3 — CID 78801154

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)C1CC=CCC1
InChIInChI=1S/C16H19NO3/c1-17(16(18)13-5-3-2-4-6-13)10-12-7-8-14-15(9-12)20-11-19-14/h2-3,7-9,13H,4-6,10-11H2,1H3
InChIKeyXYQQNTOBPUEKMP-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.73
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide (PubChem CID 78801154) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide
PubChem CID78801154
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)C1CC=CCC1
InChIInChI=1S/C16H19NO3/c1-17(16(18)13-5-3-2-4-6-13)10-12-7-8-14-15(9-12)20-11-19-14/h2-3,7-9,13H,4-6,10-11H2,1H3
InChIKeyXYQQNTOBPUEKMP-UHFFFAOYSA-N
XLogP2.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60655395
1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpiperidine-4-carboxamide
CID 32544635
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-en-1-amine
CID 53412236
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55712469
(1S)-N-(1,3-benzodioxol-5-ylmethyl)-2,2-dichloro-N-methylcyclopropane-1-carboxamide
CID 39952466
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932367
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclohexyl-N-methylacetamide
CID 78800834
N-(1,3-benzodioxol-5-ylmethyl)-N,2-dimethylpyrrolidine-3-carboxamide
CID 79388521
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 31489752
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 73250913
tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate
CID 31339965
N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethylpyrrolidine-3-carboxamide
CID 63714960

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide (CID 78801154) is N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide is CN(Cc1ccc2c(c1)OCO2)C(=O)C1CC=CCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide?
The InChIKey is XYQQNTOBPUEKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-17(16(18)13-5-3-2-4-6-13)10-12-7-8-14-15(9-12)20-11-19-14/h2-3,7-9,13H,4-6,10-11H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide has a molecular weight of 273.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 78801154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).