4-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C15H20N2O4 — CID 76993144

IUPAC4-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOCCN(Cc1ccccn1)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C15H20N2O4/c1-11(12(2)15(19)20)14(18)17(8-9-21-3)10-13-6-4-5-7-16-13/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKeySIUQACPMFAFVKH-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.48
Rot. Bonds7

About 4-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76993144) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76993144
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name4-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOCCN(Cc1ccccn1)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C15H20N2O4/c1-11(12(2)15(19)20)14(18)17(8-9-21-3)10-13-6-4-5-7-16-13/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKeySIUQACPMFAFVKH-UHFFFAOYSA-N
XLogP1.48
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 61242674
N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)propanamide
CID 61242673
2-(azetidin-3-ylidene)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)propanamide
CID 116676715
N-(2-methoxyethyl)-2-methyl-N-(pyridin-2-ylmethyl)propanamide
CID 61242497
2,2-difluoro-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)acetamide
CID 103515208
2-(ethylamino)-N-(2-methoxyethyl)-2-methyl-N-(pyridin-2-ylmethyl)propanamide
CID 62836098
3-(tert-butylamino)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)propanamide
CID 60953797
2-amino-N-[2-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]acetamide
CID 60954047
2-chloro-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 61052507
2-amino-N-(2-methoxyethyl)-2-methyl-N-(pyridin-2-ylmethyl)pentanamide
CID 60953687
5-bromo-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 61074717
4-chloro-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
CID 61052509

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76993144) is 4-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is COCCN(Cc1ccccn1)C(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is SIUQACPMFAFVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11(12(2)15(19)20)14(18)17(8-9-21-3)10-13-6-4-5-7-16-13/h4-7H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 4-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).