4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylic acid

C14H22N2O4 — CID 174222355

IUPAC4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(=O)/C(=C\N(C)C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H22N2O4/c1-9(17)12(8-16(2)3)13(18)15-11-6-4-10(5-7-11)14(19)20/h8,10-11H,4-7H2,1-3H3,(H,15,18)(H,19,20)/b12-8+
InChIKeySOHCRBKPIBVGOG-XYOKQWHBSA-N
MW282.34 g/mol
LogP0.78
Rot. Bonds5

About 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylic acid

4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 174222355) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID174222355
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(=O)/C(=C\N(C)C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H22N2O4/c1-9(17)12(8-16(2)3)13(18)15-11-6-4-10(5-7-11)14(19)20/h8,10-11H,4-7H2,1-3H3,(H,15,18)(H,19,20)/b12-8+
InChIKeySOHCRBKPIBVGOG-XYOKQWHBSA-N
XLogP0.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-(2-Methylprop-2-enoylamino)cyclohexane-1-carboxylic acid
CID 140509986
methyl 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylate
CID 164917359
4-[(1-Methyl-2-oxopyridine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 60808224
4-[(6-methyl-4-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 103887691
2-methyl-6-[(4-oxo-1H-pyridine-3-carbonyl)amino]heptanoic acid
CID 108098234
ethyl 4-[(4-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 108100895
methyl 4-[(4-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 108101941
4-[(4-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 114038661
4-[(1-Methyl-6-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229038
4-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119230061
4-[(4-methyl-6-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120184813
4-[(1-Methyl-2,4-dioxopyrimidine-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120185436

Frequently Asked Questions

What is the IUPAC name of 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylic acid (CID 174222355) is 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylic acid is CC(=O)/C(=C\N(C)C)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is SOHCRBKPIBVGOG-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-9(17)12(8-16(2)3)13(18)15-11-6-4-10(5-7-11)14(19)20/h8,10-11H,4-7H2,1-3H3,(H,15,18)(H,19,20)/b12-8+.
What are the key properties of 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylic acid?
4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174222355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).