2-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-6-methylcyclohexan-1-one

C16H19NO3 — CID 3434326

IUPAC2-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-6-methylcyclohexan-1-one
SMILESCC1CCCC(=CNCc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C16H19NO3/c1-11-3-2-4-13(16(11)18)9-17-8-12-5-6-14-15(7-12)20-10-19-14/h5-7,9,11,17H,2-4,8,10H2,1H3
InChIKeyUDHICCNJSAIPGR-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.78
Rot. Bonds3

About 2-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-6-methylcyclohexan-1-one

2-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-6-methylcyclohexan-1-one (PubChem CID 3434326) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-6-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-6-methylcyclohexan-1-one
PubChem CID3434326
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-6-methylcyclohexan-1-one
SMILESCC1CCCC(=CNCc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C16H19NO3/c1-11-3-2-4-13(16(11)18)9-17-8-12-5-6-14-15(7-12)20-10-19-14/h5-7,9,11,17H,2-4,8,10H2,1H3
InChIKeyUDHICCNJSAIPGR-UHFFFAOYSA-N
XLogP2.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-6-methylcyclohexan-1-one
CID 938007
N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine
CID 2852722
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one
CID 60727716
(1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine
CID 11882183
N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 2853101
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentylacetamide
CID 51271886
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
2-(1,3-benzodioxol-5-ylmethylamino)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 24746885
N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79508059
1-(1,3-benzodioxol-5-yl)-N-cyclopentyloxymethanamine
CID 83229225

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-6-methylcyclohexan-1-one?
The IUPAC name of 2-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-6-methylcyclohexan-1-one (CID 3434326) is 2-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-6-methylcyclohexan-1-one.
What is the SMILES notation for 2-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-6-methylcyclohexan-1-one?
The canonical SMILES for 2-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-6-methylcyclohexan-1-one is CC1CCCC(=CNCc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 2-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-6-methylcyclohexan-1-one?
The InChIKey is UDHICCNJSAIPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-3-2-4-13(16(11)18)9-17-8-12-5-6-14-15(7-12)20-10-19-14/h5-7,9,11,17H,2-4,8,10H2,1H3.
What are the key properties of 2-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-6-methylcyclohexan-1-one?
2-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-6-methylcyclohexan-1-one has a molecular weight of 273.33 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-6-methylcyclohexan-1-one is sourced from PubChem (CID 3434326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).