N-[amino-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]benzamide

C16H18N2O3 — CID 135439385

IUPACN-[amino-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]benzamide
SMILESCC1(C)CC(=O)C(/C(N)=N/C(=O)c2ccccc2)=C(O)C1
InChIInChI=1S/C16H18N2O3/c1-16(2)8-11(19)13(12(20)9-16)14(17)18-15(21)10-6-4-3-5-7-10/h3-7,19H,8-9H2,1-2H3,(H2,17,18,21)
InChIKeyOOUWONJHYOAQNL-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.39
Rot. Bonds2

About N-[amino-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]benzamide

N-[amino-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]benzamide (PubChem CID 135439385) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[amino-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]benzamide.

Molecular Properties

Compound NameN-[amino-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]benzamide
PubChem CID135439385
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-[amino-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]benzamide
SMILESCC1(C)CC(=O)C(/C(N)=N/C(=O)c2ccccc2)=C(O)C1
InChIInChI=1S/C16H18N2O3/c1-16(2)8-11(19)13(12(20)9-16)14(17)18-15(21)10-6-4-3-5-7-10/h3-7,19H,8-9H2,1-2H3,(H2,17,18,21)
InChIKeyOOUWONJHYOAQNL-UHFFFAOYSA-N
XLogP2.39
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135469136
3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one
CID 170908191
3-hydroxy-5,5-dimethyl-2-(C-phenyl-N-prop-2-enoxycarbonimidoyl)cyclohex-2-en-1-one
CID 173460982
2-[N-benzyl-C-(4-chlorophenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 136716646
(2R)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-tritylsulfanylpropanoic acid
CID 136859374
2-[(2-amino-4-benzoylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 170908194
3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(2-methoxyphenyl)iminopentyl]-N-(2-methoxyphenyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476274
2-hydroxy-4,4-dimethyl-6-oxo-N-thiophen-2-ylcyclohexene-1-carboxamide
CID 54704006
2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137304062
3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid
CID 137119518
2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135957505
methyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate
CID 135526392

Frequently Asked Questions

What is the IUPAC name of N-[amino-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]benzamide?
The IUPAC name of N-[amino-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]benzamide (CID 135439385) is N-[amino-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]benzamide.
What is the SMILES notation for N-[amino-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]benzamide?
The canonical SMILES for N-[amino-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]benzamide is CC1(C)CC(=O)C(/C(N)=N/C(=O)c2ccccc2)=C(O)C1.
What is the InChIKey of N-[amino-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]benzamide?
The InChIKey is OOUWONJHYOAQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-16(2)8-11(19)13(12(20)9-16)14(17)18-15(21)10-6-4-3-5-7-10/h3-7,19H,8-9H2,1-2H3,(H2,17,18,21).
What are the key properties of N-[amino-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]benzamide?
N-[amino-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]benzamide has a molecular weight of 286.33 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]benzamide is sourced from PubChem (CID 135439385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).