2,2-diethyl-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid

C15H22N2O3 — CID 43564268

IUPAC2,2-diethyl-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(C)Cc1ccncc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-4-15(5-2,14(19)20)10-13(18)17(3)11-12-6-8-16-9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,19,20)
InChIKeyPHBSRCDYJGSXDF-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.32
Rot. Bonds7

About 2,2-diethyl-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid

2,2-diethyl-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid (PubChem CID 43564268) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2,2-diethyl-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid
PubChem CID43564268
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2,2-diethyl-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(C)Cc1ccncc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-4-15(5-2,14(19)20)10-13(18)17(3)11-12-6-8-16-9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,19,20)
InChIKeyPHBSRCDYJGSXDF-UHFFFAOYSA-N
XLogP2.32
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-diethyl-4-[methyl(pyridin-4-yl)amino]-4-oxobutanoic acid
CID 106934627
2,2-diethyl-4-[methyl(thiophen-3-ylmethyl)amino]-4-oxobutanoic acid
CID 43527995
2-ethyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoic acid
CID 114990218
N-methyl-2-(methylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 43564524
2-methyl-2-[[methyl(pyridin-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 61266937
2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid
CID 115181125
2-bromo-N,2-dimethyl-N-(pyridin-4-ylmethyl)propanamide
CID 82109726
2,2-dimethyl-N-[2-[methyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]propanamide
CID 47028268
2,2-dimethyl-4-[[methyl(pyridin-4-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 65300331
2-amino-N,2-dimethyl-N-(pyridin-4-ylmethyl)propanamide
CID 61266560
N-methyl-3-phenoxy-N-(pyridin-4-ylmethyl)propanamide
CID 110724771
3-(aminomethyl)-N-methyl-N-(pyridin-4-ylmethyl)pentanamide
CID 81070672

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid (CID 43564268) is 2,2-diethyl-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid is CCC(CC)(CC(=O)N(C)Cc1ccncc1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid?
The InChIKey is PHBSRCDYJGSXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-15(5-2,14(19)20)10-13(18)17(3)11-12-6-8-16-9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,19,20).
What are the key properties of 2,2-diethyl-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid?
2,2-diethyl-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 43564268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).