2,2-dimethyl-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobutanoic acid

C14H20N2O3 — CID 115165292

IUPAC2,2-dimethyl-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobutanoic acid
SMILESCN(CCc1cccnc1)C(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-14(2,13(18)19)9-12(17)16(3)8-6-11-5-4-7-15-10-11/h4-5,7,10H,6,8-9H2,1-3H3,(H,18,19)
InChIKeyKTRFWUBNHDAFQJ-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.58
Rot. Bonds6

About 2,2-dimethyl-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobutanoic acid

2,2-dimethyl-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobutanoic acid (PubChem CID 115165292) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2,2-dimethyl-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobutanoic acid
PubChem CID115165292
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2,2-dimethyl-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobutanoic acid
SMILESCN(CCc1cccnc1)C(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-14(2,13(18)19)9-12(17)16(3)8-6-11-5-4-7-15-10-11/h4-5,7,10H,6,8-9H2,1-3H3,(H,18,19)
InChIKeyKTRFWUBNHDAFQJ-UHFFFAOYSA-N
XLogP1.58
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-N-methyl-N-(2-pyridin-3-ylethyl)butanamide
CID 115163161
2-(ethylamino)-N-methyl-N-(2-pyridin-3-ylethyl)acetamide
CID 115158126
(E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid
CID 115177328
N-methyl-2-piperidin-4-yl-N-(2-pyridin-3-ylethyl)acetamide
CID 115160701
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyridin-3-ylpropanamide
CID 95903055
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-pyridin-3-ylpropanamide
CID 86912821
4-[methyl-(2-pyridin-3-ylacetyl)amino]butanoic acid
CID 62691218
5,5-dimethyl-1-pyridin-3-ylhexan-3-one
CID 58286829
N-propyl-N-(2-pyridin-3-ylethyl)propanamide
CID 10262913
(E)-4-[methyl(2-pyridin-3-ylethyl)amino]but-2-enoic acid
CID 115237374
N-methyl-3-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 110724694
1-cyano-N-methyl-N-(2-pyridin-3-ylethyl)cyclopropane-1-carboxamide
CID 115181752

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobutanoic acid (CID 115165292) is 2,2-dimethyl-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobutanoic acid is CN(CCc1cccnc1)C(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobutanoic acid?
The InChIKey is KTRFWUBNHDAFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-14(2,13(18)19)9-12(17)16(3)8-6-11-5-4-7-15-10-11/h4-5,7,10H,6,8-9H2,1-3H3,(H,18,19).
What are the key properties of 2,2-dimethyl-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobutanoic acid?
2,2-dimethyl-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 115165292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).