2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate

C13H18N2O4 — CID 4747247

IUPAC2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)CC(C(=O)[O-])[NH+](C)C)cc1
InChIInChI=1S/C13H18N2O4/c1-15(2)11(13(17)18)8-12(16)14-9-4-6-10(19-3)7-5-9/h4-7,11H,8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyCTHQIAUULITEQE-UHFFFAOYSA-N
MW266.30 g/mol
LogP-1.71
Rot. Bonds6

About 2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate

2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate (PubChem CID 4747247) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Name2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate
PubChem CID4747247
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)CC(C(=O)[O-])[NH+](C)C)cc1
InChIInChI=1S/C13H18N2O4/c1-15(2)11(13(17)18)8-12(16)14-9-4-6-10(19-3)7-5-9/h4-7,11H,8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyCTHQIAUULITEQE-UHFFFAOYSA-N
XLogP-1.71
TPSA82.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(dimethylazaniumyl)-4-(4-hydroxyanilino)-4-oxobutanoate
CID 7166155
4-[4-(dimethylamino)anilino]-2-(dimethylazaniumyl)-4-oxobutanoate
CID 6914887
4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 5143003
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 6963436
5-[4-(4-methoxyphenoxy)anilino]-5-oxopentanoate
CID 6953047
N-(4-methoxyphenyl)-4-(3-methylbutanoylamino)benzamide
CID 2994922
(3R)-N,3-bis(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide
CID 92709092
4-(4-methoxyanilino)-4-oxobutanoyl chloride
CID 82041607
N-(4-methoxyphenyl)-4-methyl-3-oxopentanamide
CID 10752233
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641
6-(4-methoxyanilino)-6-oxohexanoic acid
CID 19422065

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate?
The IUPAC name of 2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate (CID 4747247) is 2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate.
What is the SMILES notation for 2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate?
The canonical SMILES for 2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate is COc1ccc(NC(=O)CC(C(=O)[O-])[NH+](C)C)cc1.
What is the InChIKey of 2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate?
The InChIKey is CTHQIAUULITEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-15(2)11(13(17)18)8-12(16)14-9-4-6-10(19-3)7-5-9/h4-7,11H,8H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate?
2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate has a molecular weight of 266.30 g/mol, XLogP of -1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate is sourced from PubChem (CID 4747247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).