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

C22H30N2O2 — CID 46195507

IUPAC2-(2-adamantyl)-1-[(2-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one
SMILESCOc1ccccc1CN1N(C2C3CC4CC(C3)CC2C4)C(=O)C1(C)C
InChIInChI=1S/C22H30N2O2/c1-22(2)21(25)24(23(22)13-16-6-4-5-7-19(16)26-3)20-17-9-14-8-15(11-17)12-18(20)10-14/h4-7,14-15,17-18,20H,8-13H2,1-3H3
InChIKeyPVFOICVDEGXWNV-UHFFFAOYSA-N
MW354.49 g/mol
LogP3.86
Rot. Bonds4

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

2-(2-adamantyl)-1-[(2-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one (PubChem CID 46195507) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-(2-adamantyl)-1-[(2-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one.

Molecular Properties

Compound Name2-(2-adamantyl)-1-[(2-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one
PubChem CID46195507
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name2-(2-adamantyl)-1-[(2-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one
SMILESCOc1ccccc1CN1N(C2C3CC4CC(C3)CC2C4)C(=O)C1(C)C
InChIInChI=1S/C22H30N2O2/c1-22(2)21(25)24(23(22)13-16-6-4-5-7-19(16)26-3)20-17-9-14-8-15(11-17)12-18(20)10-14/h4-7,14-15,17-18,20H,8-13H2,1-3H3
InChIKeyPVFOICVDEGXWNV-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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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-1-[(2-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one?
The IUPAC name of 2-(2-adamantyl)-1-[(2-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one (CID 46195507) is 2-(2-adamantyl)-1-[(2-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one.
What is the SMILES notation for 2-(2-adamantyl)-1-[(2-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one?
The canonical SMILES for 2-(2-adamantyl)-1-[(2-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one is COc1ccccc1CN1N(C2C3CC4CC(C3)CC2C4)C(=O)C1(C)C.
What is the InChIKey of 2-(2-adamantyl)-1-[(2-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one?
The InChIKey is PVFOICVDEGXWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-22(2)21(25)24(23(22)13-16-6-4-5-7-19(16)26-3)20-17-9-14-8-15(11-17)12-18(20)10-14/h4-7,14-15,17-18,20H,8-13H2,1-3H3.
What are the key properties of 2-(2-adamantyl)-1-[(2-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one?
2-(2-adamantyl)-1-[(2-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-[(2-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one is sourced from PubChem (CID 46195507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).