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

C22H30N2O2 — CID 59361418

IUPAC2-(2-adamantyl)-1-[(3-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one
SMILESCOc1cccc(CN2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)c1
InChIInChI=1S/C22H30N2O2/c1-22(2)21(25)24(23(22)13-14-5-4-6-19(12-14)26-3)20-17-8-15-7-16(10-17)11-18(20)9-15/h4-6,12,15-18,20H,7-11,13H2,1-3H3
InChIKeyVBZPBAYABCGPRN-UHFFFAOYSA-N
MW354.49 g/mol
LogP3.86
Rot. Bonds4

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

2-(2-adamantyl)-1-[(3-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one (PubChem CID 59361418) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-(2-adamantyl)-1-[(3-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one.

Molecular Properties

Compound Name2-(2-adamantyl)-1-[(3-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one
PubChem CID59361418
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name2-(2-adamantyl)-1-[(3-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one
SMILESCOc1cccc(CN2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)c1
InChIInChI=1S/C22H30N2O2/c1-22(2)21(25)24(23(22)13-14-5-4-6-19(12-14)26-3)20-17-8-15-7-16(10-17)11-18(20)9-15/h4-6,12,15-18,20H,7-11,13H2,1-3H3
InChIKeyVBZPBAYABCGPRN-UHFFFAOYSA-N
XLogP3.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[1-Adamantyl-[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]-methylamino]-2-(3-fluorophenyl)acetamide
CID 56495611
N-(1-adamantyl)-N-[(3-methoxyphenyl)methyl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetamide
CID 112826202
N-(1-adamantyl)-N-[(3-methoxyphenyl)methyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 17495929
1-(2-Adamantyl)-4-(3-methoxyphenyl)-3,3-dimethylazetidin-2-one
CID 46185362
1-(3,5-Dimethoxybenzyl)-4,4-dimethyl-2-(adamantan-2-yl)-1,2-diazetidin-3-one
CID 46195064
1-(2-Methoxybenzyl)-4,4-dimethyl-2-(adamantan-2-yl)-1,2-diazetidin-3-one
CID 46195507
1-(1,3-Benzodioxol-4-ylmethyl)-4,4-dimethyl-2-(adamantan-2-yl)-1,2-diazetidin-3-one
CID 46195511
1-(1,3-Benzodioxol-5-ylmethyl)-4,4-dimethyl-2-(adamantan-2-yl)-1,2-diazetidin-3-one
CID 46195640
2-(2-Adamantyl)-1-(3-methoxybenzoyl)-4,4-dimethyldiazetidin-3-one
CID 59361420
2-(2-Adamantyl)-4,4-dimethyl-1-[(2-methylsulfanylperoxyphenyl)methyl]diazetidin-3-one
CID 59361433
2-(2-Adamantyl)-1-(4-methoxyphenyl)-4,4-dimethyldiazetidin-3-one
CID 59361441
2-(2-Adamantyl)-1-[(4-methoxyphenyl)methyl]diazetidin-3-one
CID 59361484

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-1-[(3-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one?
The IUPAC name of 2-(2-adamantyl)-1-[(3-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one (CID 59361418) is 2-(2-adamantyl)-1-[(3-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one.
What is the SMILES notation for 2-(2-adamantyl)-1-[(3-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one?
The canonical SMILES for 2-(2-adamantyl)-1-[(3-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one is COc1cccc(CN2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)c1.
What is the InChIKey of 2-(2-adamantyl)-1-[(3-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one?
The InChIKey is VBZPBAYABCGPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-22(2)21(25)24(23(22)13-14-5-4-6-19(12-14)26-3)20-17-8-15-7-16(10-17)11-18(20)9-15/h4-6,12,15-18,20H,7-11,13H2,1-3H3.
What are the key properties of 2-(2-adamantyl)-1-[(3-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one?
2-(2-adamantyl)-1-[(3-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one has a molecular weight of 354.49 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-1-[(3-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one is sourced from PubChem (CID 59361418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).