2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid

C19H22N2O3 — CID 19785085

IUPAC2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid
SMILESCN(CCc1ccccn1)C(=O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H22N2O3/c1-21(12-10-17-9-5-6-11-20-17)18(22)14-16(19(23)24)13-15-7-3-2-4-8-15/h2-9,11,16H,10,12-14H2,1H3,(H,23,24)
InChIKeyBMKHUOQOGLQNBK-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.42
Rot. Bonds8

About 2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid

2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid (PubChem CID 19785085) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid
PubChem CID19785085
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid
SMILESCN(CCc1ccccn1)C(=O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H22N2O3/c1-21(12-10-17-9-5-6-11-20-17)18(22)14-16(19(23)24)13-15-7-3-2-4-8-15/h2-9,11,16H,10,12-14H2,1H3,(H,23,24)
InChIKeyBMKHUOQOGLQNBK-UHFFFAOYSA-N
XLogP2.42
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-benzyl-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoic acid;hydrochloride
CID 70371352
3-(2-fluorophenyl)-N-methyl-3-phenyl-N-(2-pyridin-2-ylethyl)propanamide
CID 45210792
2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoacetic acid
CID 43445021
ethyl 2-benzyl-3-[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]sulfonylpropanoate
CID 57004779
ethane;N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 143678158
N-benzyl-N-methyl-2-pyridin-2-ylethanamine;oxalic acid
CID 17384893
3,3-dimethyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid
CID 61196298
3-(3-aminophenyl)-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 43309212
4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butanoic acid
CID 54563679
(2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826008
3-amino-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-3-phenylpropanamide
CID 119953602
2-methyl-3-[methyl(2-pyridin-2-ylethyl)amino]propanoic acid
CID 43538751

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid (CID 19785085) is 2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid is CN(CCc1ccccn1)C(=O)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid?
The InChIKey is BMKHUOQOGLQNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-21(12-10-17-9-5-6-11-20-17)18(22)14-16(19(23)24)13-15-7-3-2-4-8-15/h2-9,11,16H,10,12-14H2,1H3,(H,23,24).
What are the key properties of 2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid?
2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid has a molecular weight of 326.40 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 19785085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).