1-(2-adamantyl)-4-(4-methoxy-2-methylphenyl)-3,3-dimethylazetidin-2-one

C23H31NO2 — CID 46186144

IUPAC1-(2-adamantyl)-4-(4-methoxy-2-methylphenyl)-3,3-dimethylazetidin-2-one
SMILESCOc1ccc(C2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)c(C)c1
InChIInChI=1S/C23H31NO2/c1-13-7-18(26-4)5-6-19(13)21-23(2,3)22(25)24(21)20-16-9-14-8-15(11-16)12-17(20)10-14/h5-7,14-17,20-21H,8-12H2,1-4H3
InChIKeyDITDRXOEXHUZNY-UHFFFAOYSA-N
MW353.51 g/mol
LogP4.74
Rot. Bonds3

About 1-(2-adamantyl)-4-(4-methoxy-2-methylphenyl)-3,3-dimethylazetidin-2-one

1-(2-adamantyl)-4-(4-methoxy-2-methylphenyl)-3,3-dimethylazetidin-2-one (PubChem CID 46186144) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-(2-adamantyl)-4-(4-methoxy-2-methylphenyl)-3,3-dimethylazetidin-2-one.

Molecular Properties

Compound Name1-(2-adamantyl)-4-(4-methoxy-2-methylphenyl)-3,3-dimethylazetidin-2-one
PubChem CID46186144
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name1-(2-adamantyl)-4-(4-methoxy-2-methylphenyl)-3,3-dimethylazetidin-2-one
SMILESCOc1ccc(C2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)c(C)c1
InChIInChI=1S/C23H31NO2/c1-13-7-18(26-4)5-6-19(13)21-23(2,3)22(25)24(21)20-16-9-14-8-15(11-16)12-17(20)10-14/h5-7,14-17,20-21H,8-12H2,1-4H3
InChIKeyDITDRXOEXHUZNY-UHFFFAOYSA-N
XLogP4.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-4-(4-methoxy-2-methylphenyl)-3,3-dimethylazetidin-2-one?
The IUPAC name of 1-(2-adamantyl)-4-(4-methoxy-2-methylphenyl)-3,3-dimethylazetidin-2-one (CID 46186144) is 1-(2-adamantyl)-4-(4-methoxy-2-methylphenyl)-3,3-dimethylazetidin-2-one.
What is the SMILES notation for 1-(2-adamantyl)-4-(4-methoxy-2-methylphenyl)-3,3-dimethylazetidin-2-one?
The canonical SMILES for 1-(2-adamantyl)-4-(4-methoxy-2-methylphenyl)-3,3-dimethylazetidin-2-one is COc1ccc(C2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)c(C)c1.
What is the InChIKey of 1-(2-adamantyl)-4-(4-methoxy-2-methylphenyl)-3,3-dimethylazetidin-2-one?
The InChIKey is DITDRXOEXHUZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2/c1-13-7-18(26-4)5-6-19(13)21-23(2,3)22(25)24(21)20-16-9-14-8-15(11-16)12-17(20)10-14/h5-7,14-17,20-21H,8-12H2,1-4H3.
What are the key properties of 1-(2-adamantyl)-4-(4-methoxy-2-methylphenyl)-3,3-dimethylazetidin-2-one?
1-(2-adamantyl)-4-(4-methoxy-2-methylphenyl)-3,3-dimethylazetidin-2-one has a molecular weight of 353.51 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-4-(4-methoxy-2-methylphenyl)-3,3-dimethylazetidin-2-one is sourced from PubChem (CID 46186144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).