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

C13H16N2O3 — CID 55167727

IUPAC(Z)-2,3-dimethyl-4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)N(C)Cc1cccnc1
InChIInChI=1S/C13H16N2O3/c1-9(10(2)13(17)18)12(16)15(3)8-11-5-4-6-14-7-11/h4-7H,8H2,1-3H3,(H,17,18)/b10-9-
InChIKeyGAGNKCVJHJJXJB-KTKRTIGZSA-N
MW248.28 g/mol
LogP1.46
Rot. Bonds4

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

(Z)-2,3-dimethyl-4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 55167727) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (Z)-2,3-dimethyl-4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2,3-dimethyl-4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid
PubChem CID55167727
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(Z)-2,3-dimethyl-4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)N(C)Cc1cccnc1
InChIInChI=1S/C13H16N2O3/c1-9(10(2)13(17)18)12(16)15(3)8-11-5-4-6-14-7-11/h4-7H,8H2,1-3H3,(H,17,18)/b10-9-
InChIKeyGAGNKCVJHJJXJB-KTKRTIGZSA-N
XLogP1.46
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.46
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

N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 110724689
2-chloro-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 19420340
2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid
CID 115186030
4-[methyl-[methyl(pyridin-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 43563730
2-amino-N-methyl-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 43563682
ethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine
CID 91227633
N-methyl-2-(methylamino)-N-(pyridin-3-ylmethyl)acetamide
CID 43563676
methyl 3-[methyl(pyridin-3-ylmethyl)amino]-3-oxopropanoate
CID 115174424
N-methyl-3-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 110724694
4-[(2-bromophenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993043
2-amino-2-ethyl-N-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 79809149
1-methyl-3-propyl-1-(pyridin-3-ylmethyl)urea
CID 78786415

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dimethyl-4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2,3-dimethyl-4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid (CID 55167727) is (Z)-2,3-dimethyl-4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2,3-dimethyl-4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2,3-dimethyl-4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)N(C)Cc1cccnc1.
What is the InChIKey of (Z)-2,3-dimethyl-4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is GAGNKCVJHJJXJB-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(10(2)13(17)18)12(16)15(3)8-11-5-4-6-14-7-11/h4-7H,8H2,1-3H3,(H,17,18)/b10-9-.
What are the key properties of (Z)-2,3-dimethyl-4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid?
(Z)-2,3-dimethyl-4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dimethyl-4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 55167727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).