2-(2-adamantyl)-1-[(3,5-dimethoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one

C23H32N2O3 — CID 46195064

IUPAC2-(2-adamantyl)-1-[(3,5-dimethoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one
SMILESCOc1cc(CN2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)cc(OC)c1
InChIInChI=1S/C23H32N2O3/c1-23(2)22(26)25(21-17-6-14-5-15(8-17)9-18(21)7-14)24(23)13-16-10-19(27-3)12-20(11-16)28-4/h10-12,14-15,17-18,21H,5-9,13H2,1-4H3
InChIKeyNJURBMJPPVFPEZ-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.87
Rot. Bonds5

About 2-(2-adamantyl)-1-[(3,5-dimethoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one

2-(2-adamantyl)-1-[(3,5-dimethoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one (PubChem CID 46195064) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-(2-adamantyl)-1-[(3,5-dimethoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one.

Molecular Properties

Compound Name2-(2-adamantyl)-1-[(3,5-dimethoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one
PubChem CID46195064
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name2-(2-adamantyl)-1-[(3,5-dimethoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one
SMILESCOc1cc(CN2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)cc(OC)c1
InChIInChI=1S/C23H32N2O3/c1-23(2)22(26)25(21-17-6-14-5-15(8-17)9-18(21)7-14)24(23)13-16-10-19(27-3)12-20(11-16)28-4/h10-12,14-15,17-18,21H,5-9,13H2,1-4H3
InChIKeyNJURBMJPPVFPEZ-UHFFFAOYSA-N
XLogP3.87
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-1-[(3,5-dimethoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one?
The IUPAC name of 2-(2-adamantyl)-1-[(3,5-dimethoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one (CID 46195064) is 2-(2-adamantyl)-1-[(3,5-dimethoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one.
What is the SMILES notation for 2-(2-adamantyl)-1-[(3,5-dimethoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one?
The canonical SMILES for 2-(2-adamantyl)-1-[(3,5-dimethoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one is COc1cc(CN2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)cc(OC)c1.
What is the InChIKey of 2-(2-adamantyl)-1-[(3,5-dimethoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one?
The InChIKey is NJURBMJPPVFPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-23(2)22(26)25(21-17-6-14-5-15(8-17)9-18(21)7-14)24(23)13-16-10-19(27-3)12-20(11-16)28-4/h10-12,14-15,17-18,21H,5-9,13H2,1-4H3.
What are the key properties of 2-(2-adamantyl)-1-[(3,5-dimethoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one?
2-(2-adamantyl)-1-[(3,5-dimethoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one has a molecular weight of 384.52 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-1-[(3,5-dimethoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one is sourced from PubChem (CID 46195064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).