2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one

C21H26N2O2 — CID 59361540

IUPAC2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1C(=O)c1ccccc1
InChIInChI=1S/C21H26N2O2/c1-21(2)20(25)22(23(21)19(24)15-6-4-3-5-7-15)18-16-9-13-8-14(11-16)12-17(18)10-13/h3-7,13-14,16-18H,8-12H2,1-2H3
InChIKeyGCAKBLYVQJIDCF-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.49
Rot. Bonds2

About 2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one

2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one (PubChem CID 59361540) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one.

Molecular Properties

Compound Name2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one
PubChem CID59361540
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1C(=O)c1ccccc1
InChIInChI=1S/C21H26N2O2/c1-21(2)20(25)22(23(21)19(24)15-6-4-3-5-7-15)18-16-9-13-8-14(11-16)12-17(18)10-13/h3-7,13-14,16-18H,8-12H2,1-2H3
InChIKeyGCAKBLYVQJIDCF-UHFFFAOYSA-N
XLogP3.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one?
The IUPAC name of 2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one (CID 59361540) is 2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one.
What is the SMILES notation for 2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one?
The canonical SMILES for 2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one is CC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1C(=O)c1ccccc1.
What is the InChIKey of 2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one?
The InChIKey is GCAKBLYVQJIDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-21(2)20(25)22(23(21)19(24)15-6-4-3-5-7-15)18-16-9-13-8-14(11-16)12-17(18)10-13/h3-7,13-14,16-18H,8-12H2,1-2H3.
What are the key properties of 2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one?
2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one has a molecular weight of 338.45 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one is sourced from PubChem (CID 59361540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).