3-[4-(dimethylamino)-2,6-dimethylanilino]-2-methyl-3-oxopropanoic acid

C14H20N2O3 — CID 122066019

IUPAC3-[4-(dimethylamino)-2,6-dimethylanilino]-2-methyl-3-oxopropanoic acid
SMILESCc1cc(N(C)C)cc(C)c1NC(=O)C(C)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-8-6-11(16(4)5)7-9(2)12(8)15-13(17)10(3)14(18)19/h6-7,10H,1-5H3,(H,15,17)(H,18,19)
InChIKeyIYMQXCDQABKWRH-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.03
Rot. Bonds4

About 3-[4-(dimethylamino)-2,6-dimethylanilino]-2-methyl-3-oxopropanoic acid

3-[4-(dimethylamino)-2,6-dimethylanilino]-2-methyl-3-oxopropanoic acid (PubChem CID 122066019) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-2,6-dimethylanilino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(dimethylamino)-2,6-dimethylanilino]-2-methyl-3-oxopropanoic acid
PubChem CID122066019
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-[4-(dimethylamino)-2,6-dimethylanilino]-2-methyl-3-oxopropanoic acid
SMILESCc1cc(N(C)C)cc(C)c1NC(=O)C(C)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-8-6-11(16(4)5)7-9(2)12(8)15-13(17)10(3)14(18)19/h6-7,10H,1-5H3,(H,15,17)(H,18,19)
InChIKeyIYMQXCDQABKWRH-UHFFFAOYSA-N
XLogP2.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid
CID 115164126
3-[4-(dimethylamino)-2,6-dimethylphenyl]-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea
CID 102561817
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115164154
3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid
CID 114897853
2-chloro-N-[4-(dimethylamino)-2-methylphenyl]propanamide
CID 43696996
2-(2,3-difluorophenyl)-N-[4-(dimethylamino)-2,6-dimethylphenyl]acetamide
CID 167794826
N-[4-(dimethylamino)-2-methylphenyl]-2-methoxypropanamide
CID 47308010
2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 42911688
(2R)-2-amino-3-methyl-N-(2,4,6-trimethylphenyl)butanamide
CID 79011703
3-(4-acetamidoanilino)-2-methyl-3-oxopropanoic acid
CID 114897099
2-amino-N-[4-(dimethylamino)-2-methylphenyl]-3-methylbutanamide
CID 43700591
(2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]-3-methylbutanamide
CID 61156017

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-2,6-dimethylanilino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[4-(dimethylamino)-2,6-dimethylanilino]-2-methyl-3-oxopropanoic acid (CID 122066019) is 3-[4-(dimethylamino)-2,6-dimethylanilino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(dimethylamino)-2,6-dimethylanilino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(dimethylamino)-2,6-dimethylanilino]-2-methyl-3-oxopropanoic acid is Cc1cc(N(C)C)cc(C)c1NC(=O)C(C)C(=O)O.
What is the InChIKey of 3-[4-(dimethylamino)-2,6-dimethylanilino]-2-methyl-3-oxopropanoic acid?
The InChIKey is IYMQXCDQABKWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-8-6-11(16(4)5)7-9(2)12(8)15-13(17)10(3)14(18)19/h6-7,10H,1-5H3,(H,15,17)(H,18,19).
What are the key properties of 3-[4-(dimethylamino)-2,6-dimethylanilino]-2-methyl-3-oxopropanoic acid?
3-[4-(dimethylamino)-2,6-dimethylanilino]-2-methyl-3-oxopropanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-2,6-dimethylanilino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122066019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).