(E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid

C12H14N2O3 — CID 115177328

IUPAC(E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid
SMILESCN(CCc1cccnc1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C12H14N2O3/c1-14(11(15)4-5-12(16)17)8-6-10-3-2-7-13-9-10/h2-5,7,9H,6,8H2,1H3,(H,16,17)/b5-4+
InChIKeyXHJJEPTUUWXAKZ-SNAWJCMRSA-N
MW234.26 g/mol
LogP0.72
Rot. Bonds5

About (E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid

(E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 115177328) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is (E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid
PubChem CID115177328
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC Name(E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid
SMILESCN(CCc1cccnc1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C12H14N2O3/c1-14(11(15)4-5-12(16)17)8-6-10-3-2-7-13-9-10/h2-5,7,9H,6,8H2,1H3,(H,16,17)/b5-4+
InChIKeyXHJJEPTUUWXAKZ-SNAWJCMRSA-N
XLogP0.72
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[methyl(2-pyridin-3-ylethyl)amino]but-2-enoic acid
CID 115237374
(E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 60951962
(E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid
CID 39350700
(E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic acid
CID 115177305
(E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 115177304
2,2-dimethyl-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobutanoic acid
CID 115165292
4-hydroxy-N-methyl-N-(2-pyridin-3-ylethyl)butanamide
CID 115163161
2-(ethylamino)-N-methyl-N-(2-pyridin-3-ylethyl)acetamide
CID 115158126
N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 110724689
(E)-N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 20701385
(E)-N-methyl-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 11184674
2-chloro-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 19420340

Frequently Asked Questions

What is the IUPAC name of (E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid (CID 115177328) is (E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid is CN(CCc1cccnc1)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is XHJJEPTUUWXAKZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-14(11(15)4-5-12(16)17)8-6-10-3-2-7-13-9-10/h2-5,7,9H,6,8H2,1H3,(H,16,17)/b5-4+.
What are the key properties of (E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 234.26 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 115177328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).