(Z)-3-methyl-4-(pyridin-4-ylmethylamino)but-2-enoic acid

C11H14N2O2 — CID 103236238

IUPAC(Z)-3-methyl-4-(pyridin-4-ylmethylamino)but-2-enoic acid
SMILESC/C(=C/C(=O)O)CNCc1ccncc1
InChIInChI=1S/C11H14N2O2/c1-9(6-11(14)15)7-13-8-10-2-4-12-5-3-10/h2-6,13H,7-8H2,1H3,(H,14,15)/b9-6-
InChIKeyMXZWAWQWRZNVOU-TWGQIWQCSA-N
MW206.25 g/mol
LogP1.20
Rot. Bonds5

About (Z)-3-methyl-4-(pyridin-4-ylmethylamino)but-2-enoic acid

(Z)-3-methyl-4-(pyridin-4-ylmethylamino)but-2-enoic acid (PubChem CID 103236238) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is (Z)-3-methyl-4-(pyridin-4-ylmethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-(pyridin-4-ylmethylamino)but-2-enoic acid
PubChem CID103236238
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name(Z)-3-methyl-4-(pyridin-4-ylmethylamino)but-2-enoic acid
SMILESC/C(=C/C(=O)O)CNCc1ccncc1
InChIInChI=1S/C11H14N2O2/c1-9(6-11(14)15)7-13-8-10-2-4-12-5-3-10/h2-6,13H,7-8H2,1H3,(H,14,15)/b9-6-
InChIKeyMXZWAWQWRZNVOU-TWGQIWQCSA-N
XLogP1.20
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-methyl-4-[(4-methylsulfonylphenyl)methylamino]but-2-enoic acid
CID 103246016
(Z)-3-methyl-4-[(2-methylphenyl)methylamino]but-2-enoic acid
CID 103239794
(E)-3-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid
CID 103247286
(Z)-3-methyl-4-[(5-methylfuran-2-yl)methylamino]but-2-enoic acid
CID 103249273
2-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]acetic acid
CID 103236241
2,2-dimethyl-3-(pyridin-4-ylmethylamino)propanoic acid
CID 79628858
3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]but-2-enoic acid
CID 103242297
N-prop-2-enyl-2-(pyridin-4-ylmethylamino)acetamide
CID 108992941
2-[(4-methylphenyl)methylamino]-N-(pyridin-4-ylmethyl)acetamide
CID 108997033
2-hydroxy-2-methyl-3-(pyridin-4-ylmethylamino)propanoic acid
CID 104643853
molecular hydrogen;N-(pyridin-4-ylmethyl)ethanamine
CID 145190725
2-(benzylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 108996378

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-(pyridin-4-ylmethylamino)but-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-(pyridin-4-ylmethylamino)but-2-enoic acid (CID 103236238) is (Z)-3-methyl-4-(pyridin-4-ylmethylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-(pyridin-4-ylmethylamino)but-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-(pyridin-4-ylmethylamino)but-2-enoic acid is C/C(=C/C(=O)O)CNCc1ccncc1.
What is the InChIKey of (Z)-3-methyl-4-(pyridin-4-ylmethylamino)but-2-enoic acid?
The InChIKey is MXZWAWQWRZNVOU-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-9(6-11(14)15)7-13-8-10-2-4-12-5-3-10/h2-6,13H,7-8H2,1H3,(H,14,15)/b9-6-.
What are the key properties of (Z)-3-methyl-4-(pyridin-4-ylmethylamino)but-2-enoic acid?
(Z)-3-methyl-4-(pyridin-4-ylmethylamino)but-2-enoic acid has a molecular weight of 206.25 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-(pyridin-4-ylmethylamino)but-2-enoic acid is sourced from PubChem (CID 103236238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).