2-(5-chloro-2-adamantyl)-1-(2-methoxyphenyl)-4,4-dimethyldiazetidin-3-one

C21H27ClN2O2 — CID 59361503

IUPAC2-(5-chloro-2-adamantyl)-1-(2-methoxyphenyl)-4,4-dimethyldiazetidin-3-one
SMILESCOc1ccccc1N1N(C2C3CC4CC2CC(Cl)(C4)C3)C(=O)C1(C)C
InChIInChI=1S/C21H27ClN2O2/c1-20(2)19(25)23(24(20)16-6-4-5-7-17(16)26-3)18-14-8-13-9-15(18)12-21(22,10-13)11-14/h4-7,13-15,18H,8-12H2,1-3H3
InChIKeyTVULIUCNVJYFKV-UHFFFAOYSA-N
MW374.91 g/mol
LogP4.22
Rot. Bonds3

About 2-(5-chloro-2-adamantyl)-1-(2-methoxyphenyl)-4,4-dimethyldiazetidin-3-one

2-(5-chloro-2-adamantyl)-1-(2-methoxyphenyl)-4,4-dimethyldiazetidin-3-one (PubChem CID 59361503) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is 2-(5-chloro-2-adamantyl)-1-(2-methoxyphenyl)-4,4-dimethyldiazetidin-3-one.

Molecular Properties

Compound Name2-(5-chloro-2-adamantyl)-1-(2-methoxyphenyl)-4,4-dimethyldiazetidin-3-one
PubChem CID59361503
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name2-(5-chloro-2-adamantyl)-1-(2-methoxyphenyl)-4,4-dimethyldiazetidin-3-one
SMILESCOc1ccccc1N1N(C2C3CC4CC2CC(Cl)(C4)C3)C(=O)C1(C)C
InChIInChI=1S/C21H27ClN2O2/c1-20(2)19(25)23(24(20)16-6-4-5-7-17(16)26-3)18-14-8-13-9-15(18)12-21(22,10-13)11-14/h4-7,13-15,18H,8-12H2,1-3H3
InChIKeyTVULIUCNVJYFKV-UHFFFAOYSA-N
XLogP4.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-2-(5-hydroxy-2-adamantyl)-4,4-dimethyldiazetidin-3-one
CID 59361492
2-[(1S)-5-hydroxy-2-adamantyl]-1-(2-methoxyphenyl)-5,5-dimethyl-1,2,4-triazolidin-3-one
CID 163976585
2-[(1S,3S)-5-hydroxy-2-adamantyl]-4,4-dimethyl-1-naphthalen-2-yldiazetidin-3-one
CID 67303423
1-(5-hydroxy-2-adamantyl)-4-(2-methoxyphenyl)-4-methylimidazolidin-2-one
CID 57495574
1-[(1S,3S)-5-chloro-2-adamantyl]-4-(2,3-dichlorophenyl)-3,3-dimethylazetidin-2-one
CID 46184114
1-(2-methoxyphenyl)-2,2-dimethylpyrrolidin-3-one
CID 117016937
5-(5-hydroxy-2-adamantyl)-1-(2-methoxyphenyl)-8,8-dimethyl-6,7-dihydropyrazolo[4,5-c]azepin-4-one
CID 71718928
3-(2-methoxyphenyl)-1,5,5-trimethylimidazolidine-2,4-dione
CID 62819757
3-(2-methoxyphenyl)-5,5-dimethyl-1,3-oxazinane-2,4-dione
CID 134087367
4-(2-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2829122
1-(2,6-dichlorophenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 4089180
(3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075915

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-adamantyl)-1-(2-methoxyphenyl)-4,4-dimethyldiazetidin-3-one?
The IUPAC name of 2-(5-chloro-2-adamantyl)-1-(2-methoxyphenyl)-4,4-dimethyldiazetidin-3-one (CID 59361503) is 2-(5-chloro-2-adamantyl)-1-(2-methoxyphenyl)-4,4-dimethyldiazetidin-3-one.
What is the SMILES notation for 2-(5-chloro-2-adamantyl)-1-(2-methoxyphenyl)-4,4-dimethyldiazetidin-3-one?
The canonical SMILES for 2-(5-chloro-2-adamantyl)-1-(2-methoxyphenyl)-4,4-dimethyldiazetidin-3-one is COc1ccccc1N1N(C2C3CC4CC2CC(Cl)(C4)C3)C(=O)C1(C)C.
What is the InChIKey of 2-(5-chloro-2-adamantyl)-1-(2-methoxyphenyl)-4,4-dimethyldiazetidin-3-one?
The InChIKey is TVULIUCNVJYFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c1-20(2)19(25)23(24(20)16-6-4-5-7-17(16)26-3)18-14-8-13-9-15(18)12-21(22,10-13)11-14/h4-7,13-15,18H,8-12H2,1-3H3.
What are the key properties of 2-(5-chloro-2-adamantyl)-1-(2-methoxyphenyl)-4,4-dimethyldiazetidin-3-one?
2-(5-chloro-2-adamantyl)-1-(2-methoxyphenyl)-4,4-dimethyldiazetidin-3-one has a molecular weight of 374.91 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-adamantyl)-1-(2-methoxyphenyl)-4,4-dimethyldiazetidin-3-one is sourced from PubChem (CID 59361503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).