4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxamide

C23H28N2O4 — CID 59248940

IUPAC4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxamide
SMILESCC1(C)C(=O)N(C2C3CC4CC2CC(C(N)=O)(C4)C3)C1c1cccc2c1OCO2
InChIInChI=1S/C23H28N2O4/c1-22(2)19(15-4-3-5-16-18(15)29-11-28-16)25(21(22)27)17-13-6-12-7-14(17)10-23(8-12,9-13)20(24)26/h3-5,12-14,17,19H,6-11H2,1-2H3,(H2,24,26)
InChIKeyVEUJMTXPPDCOQM-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.01
Rot. Bonds3

About 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxamide

4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxamide (PubChem CID 59248940) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxamide
PubChem CID59248940
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxamide
SMILESCC1(C)C(=O)N(C2C3CC4CC2CC(C(N)=O)(C4)C3)C1c1cccc2c1OCO2
InChIInChI=1S/C23H28N2O4/c1-22(2)19(15-4-3-5-16-18(15)29-11-28-16)25(21(22)27)17-13-6-12-7-14(17)10-23(8-12,9-13)20(24)26/h3-5,12-14,17,19H,6-11H2,1-2H3,(H2,24,26)
InChIKeyVEUJMTXPPDCOQM-UHFFFAOYSA-N
XLogP3.01
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxamide?
The IUPAC name of 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxamide (CID 59248940) is 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxamide.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxamide?
The canonical SMILES for 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxamide is CC1(C)C(=O)N(C2C3CC4CC2CC(C(N)=O)(C4)C3)C1c1cccc2c1OCO2.
What is the InChIKey of 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxamide?
The InChIKey is VEUJMTXPPDCOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-22(2)19(15-4-3-5-16-18(15)29-11-28-16)25(21(22)27)17-13-6-12-7-14(17)10-23(8-12,9-13)20(24)26/h3-5,12-14,17,19H,6-11H2,1-2H3,(H2,24,26).
What are the key properties of 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxamide?
4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxamide is sourced from PubChem (CID 59248940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).