3-(1,3-benzodioxol-5-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one

C16H19NO3 — CID 845899

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H19NO3/c1-16(2)7-12(6-13(18)8-16)17-9-11-3-4-14-15(5-11)20-10-19-14/h3-6,17H,7-10H2,1-2H3
InChIKeyZRZUNJWMSQOIJP-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.78
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one

3-(1,3-benzodioxol-5-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 845899) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID845899
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H19NO3/c1-16(2)7-12(6-13(18)8-16)17-9-11-3-4-14-15(5-11)20-10-19-14/h3-6,17H,7-10H2,1-2H3
InChIKeyZRZUNJWMSQOIJP-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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one (CID 845899) is 3-(1,3-benzodioxol-5-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(NCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is ZRZUNJWMSQOIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(2)7-12(6-13(18)8-16)17-9-11-3-4-14-15(5-11)20-10-19-14/h3-6,17H,7-10H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one?
3-(1,3-benzodioxol-5-ylmethylamino)-5,5-dimethylcyclohex-2-en-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 3-(1,3-benzodioxol-5-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 845899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).