3-(4-ethylanilino)-5,5-dimethylcyclohex-2-en-1-one

C16H21NO — CID 744727

IUPAC3-(4-ethylanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCCc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C16H21NO/c1-4-12-5-7-13(8-6-12)17-14-9-15(18)11-16(2,3)10-14/h5-9,17H,4,10-11H2,1-3H3
InChIKeyOYIPHOCMOHVNTH-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.93
Rot. Bonds3

About 3-(4-ethylanilino)-5,5-dimethylcyclohex-2-en-1-one

3-(4-ethylanilino)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 744727) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-(4-ethylanilino)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(4-ethylanilino)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID744727
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name3-(4-ethylanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCCc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C16H21NO/c1-4-12-5-7-13(8-6-12)17-14-9-15(18)11-16(2,3)10-14/h5-9,17H,4,10-11H2,1-3H3
InChIKeyOYIPHOCMOHVNTH-UHFFFAOYSA-N
XLogP3.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Heptyl-4-hydroxyquinoline
CID 164974
Acetamide, N-(4-butylphenyl)-
CID 77227
Aurachin D
CID 6124753
2-Undecyl-4(1H)-quinolone
CID 10063343
2-(2-Nonenyl)-3-methylquinolin-4(1H)-one
CID 10401590
N-[4-(1-oxopropyl)phenyl]acetamide
CID 85655
5,5-Dimethyl-3-(phenylamino)-2-cyclohexen-1-one
CID 205896
N-(p-acetylphenyl)acetamide
CID 75937
2-N-Nonyl-4-Quinolone
CID 9856730
5,5-Dimethyl-3-{[3-(trifluoromethyl)phenyl]amino}cyclohex-2-en-1-one
CID 614722
4-Acetamidochalcone
CID 5896580
2-Heptyl-3-methyl-1H-quinolin-4-one
CID 599666

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylanilino)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(4-ethylanilino)-5,5-dimethylcyclohex-2-en-1-one (CID 744727) is 3-(4-ethylanilino)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(4-ethylanilino)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(4-ethylanilino)-5,5-dimethylcyclohex-2-en-1-one is CCc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1.
What is the InChIKey of 3-(4-ethylanilino)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is OYIPHOCMOHVNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-4-12-5-7-13(8-6-12)17-14-9-15(18)11-16(2,3)10-14/h5-9,17H,4,10-11H2,1-3H3.
What are the key properties of 3-(4-ethylanilino)-5,5-dimethylcyclohex-2-en-1-one?
3-(4-ethylanilino)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 243.35 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylanilino)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 744727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).