4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate

C14H20N2O3 — CID 4671023

IUPAC4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
SMILESCc1cccc(C)c1NC(=O)CC(C(=O)[O-])[NH+](C)C
InChIInChI=1S/C14H20N2O3/c1-9-6-5-7-10(2)13(9)15-12(17)8-11(14(18)19)16(3)4/h5-7,11H,8H2,1-4H3,(H,15,17)(H,18,19)
InChIKeyUHXBSZUXPNWCIB-UHFFFAOYSA-N
MW264.32 g/mol
LogP-1.10
Rot. Bonds5

About 4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate

4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate (PubChem CID 4671023) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate.

Molecular Properties

Compound Name4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
PubChem CID4671023
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
SMILESCc1cccc(C)c1NC(=O)CC(C(=O)[O-])[NH+](C)C
InChIInChI=1S/C14H20N2O3/c1-9-6-5-7-10(2)13(9)15-12(17)8-11(14(18)19)16(3)4/h5-7,11H,8H2,1-4H3,(H,15,17)(H,18,19)
InChIKeyUHXBSZUXPNWCIB-UHFFFAOYSA-N
XLogP-1.10
TPSA73.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(dimethylazaniumyl)-4-(4-hydroxyanilino)-4-oxobutanoate
CID 7166155
(2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 7166343
5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62964697
N-(2,6-dimethylphenyl)-3-hydroxypropanamide
CID 82112001
(2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
CID 6936481
2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate
CID 4747247
(2R)-2-(dimethylamino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid
CID 748979
3-(2,6-dimethylanilino)-N-(2,6-dimethylphenyl)propanamide
CID 109035764
2-(butan-2-ylamino)-N-(2,6-dimethylphenyl)acetamide
CID 21430532
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467206
N-(2,6-dimethylphenyl)-3-(propan-2-ylamino)propanamide
CID 54924858
(3S)-N-(2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylbutanamide bromide
CID 155102869

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate?
The IUPAC name of 4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate (CID 4671023) is 4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate.
What is the SMILES notation for 4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate?
The canonical SMILES for 4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate is Cc1cccc(C)c1NC(=O)CC(C(=O)[O-])[NH+](C)C.
What is the InChIKey of 4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate?
The InChIKey is UHXBSZUXPNWCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-6-5-7-10(2)13(9)15-12(17)8-11(14(18)19)16(3)4/h5-7,11H,8H2,1-4H3,(H,15,17)(H,18,19).
What are the key properties of 4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate?
4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate has a molecular weight of 264.32 g/mol, XLogP of -1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate is sourced from PubChem (CID 4671023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).