2-methyl-4-[methyl(pyridin-4-ylmethyl)amino]but-2-enoic acid

C12H16N2O2 — CID 77074518

IUPAC2-methyl-4-[methyl(pyridin-4-ylmethyl)amino]but-2-enoic acid
SMILESCC(=CCN(C)Cc1ccncc1)C(=O)O
InChIInChI=1S/C12H16N2O2/c1-10(12(15)16)5-8-14(2)9-11-3-6-13-7-4-11/h3-7H,8-9H2,1-2H3,(H,15,16)
InChIKeyVNAVYADMJULRDP-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.54
Rot. Bonds5

About 2-methyl-4-[methyl(pyridin-4-ylmethyl)amino]but-2-enoic acid

2-methyl-4-[methyl(pyridin-4-ylmethyl)amino]but-2-enoic acid (PubChem CID 77074518) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-methyl-4-[methyl(pyridin-4-ylmethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl(pyridin-4-ylmethyl)amino]but-2-enoic acid
PubChem CID77074518
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-methyl-4-[methyl(pyridin-4-ylmethyl)amino]but-2-enoic acid
SMILESCC(=CCN(C)Cc1ccncc1)C(=O)O
InChIInChI=1S/C12H16N2O2/c1-10(12(15)16)5-8-14(2)9-11-3-6-13-7-4-11/h3-7H,8-9H2,1-2H3,(H,15,16)
InChIKeyVNAVYADMJULRDP-UHFFFAOYSA-N
XLogP1.54
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.54
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(pyridin-4-ylmethyl)amino]but-2-enoic acid?
The IUPAC name of 2-methyl-4-[methyl(pyridin-4-ylmethyl)amino]but-2-enoic acid (CID 77074518) is 2-methyl-4-[methyl(pyridin-4-ylmethyl)amino]but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-[methyl(pyridin-4-ylmethyl)amino]but-2-enoic acid?
The canonical SMILES for 2-methyl-4-[methyl(pyridin-4-ylmethyl)amino]but-2-enoic acid is CC(=CCN(C)Cc1ccncc1)C(=O)O.
What is the InChIKey of 2-methyl-4-[methyl(pyridin-4-ylmethyl)amino]but-2-enoic acid?
The InChIKey is VNAVYADMJULRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-10(12(15)16)5-8-14(2)9-11-3-6-13-7-4-11/h3-7H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-4-[methyl(pyridin-4-ylmethyl)amino]but-2-enoic acid?
2-methyl-4-[methyl(pyridin-4-ylmethyl)amino]but-2-enoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(pyridin-4-ylmethyl)amino]but-2-enoic acid is sourced from PubChem (CID 77074518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).