5,5-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]cyclohex-2-en-1-one

C24H32N4O4 — CID 139068863

IUPAC5,5-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]cyclohex-2-en-1-one
SMILESCc1cc(NC2=CC(=O)CC(C)(C)C2)no1.Cc1cc(NC2=CC(=O)CC(C)(C)C2)no1
InChIInChI=1S/2C12H16N2O2/c2*1-8-4-11(14-16-8)13-9-5-10(15)7-12(2,3)6-9/h2*4-5H,6-7H2,1-3H3,(H,13,14)
InChIKeyCLFKYFYVJNSRCZ-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.34
Rot. Bonds4

About 5,5-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]cyclohex-2-en-1-one

5,5-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]cyclohex-2-en-1-one (PubChem CID 139068863) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 5,5-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]cyclohex-2-en-1-one
PubChem CID139068863
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name5,5-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]cyclohex-2-en-1-one
SMILESCc1cc(NC2=CC(=O)CC(C)(C)C2)no1.Cc1cc(NC2=CC(=O)CC(C)(C)C2)no1
InChIInChI=1S/2C12H16N2O2/c2*1-8-4-11(14-16-8)13-9-5-10(15)7-12(2,3)6-9/h2*4-5H,6-7H2,1-3H3,(H,13,14)
InChIKeyCLFKYFYVJNSRCZ-UHFFFAOYSA-N
XLogP5.34
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5,5-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]cyclohex-2-en-1-one with MolForge

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Related Compounds

3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 30033483
5,5-dimethyl-3-(1,2,4-triazol-4-ylamino)cyclohex-2-en-1-one
CID 4047168
3-(3,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one
CID 872800
copper;3,5,5-trimethylcyclohex-2-en-1-one
CID 159197874
3-(2-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one
CID 749378
sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide
CID 70498993
ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate
CID 3308365
5-methyl-N-(4-methylphenyl)-1,2-oxazol-3-amine
CID 122548872
N-(5-methyl-1,2-oxazol-3-yl)hydroxylamine
CID 172819404
(1S,4R)-4,7,7-trimethyl-N-(5-methyl-1,2-oxazol-3-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 7394494
3-hydroxy-5,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]cyclohex-2-en-1-one
CID 135401638
N-[4-[(5-methyl-1,2-oxazol-3-yl)amino]phenyl]acetamide
CID 112990326

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]cyclohex-2-en-1-one (CID 139068863) is 5,5-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]cyclohex-2-en-1-one is Cc1cc(NC2=CC(=O)CC(C)(C)C2)no1.Cc1cc(NC2=CC(=O)CC(C)(C)C2)no1.
What is the InChIKey of 5,5-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]cyclohex-2-en-1-one?
The InChIKey is CLFKYFYVJNSRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H16N2O2/c2*1-8-4-11(14-16-8)13-9-5-10(15)7-12(2,3)6-9/h2*4-5H,6-7H2,1-3H3,(H,13,14).
What are the key properties of 5,5-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]cyclohex-2-en-1-one?
5,5-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]cyclohex-2-en-1-one has a molecular weight of 440.54 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]cyclohex-2-en-1-one is sourced from PubChem (CID 139068863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).