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

C12H16N2O2 — CID 115237374

IUPAC(E)-4-[methyl(2-pyridin-3-ylethyl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)CCc1cccnc1
InChIInChI=1S/C12H16N2O2/c1-14(8-3-5-12(15)16)9-6-11-4-2-7-13-10-11/h2-5,7,10H,6,8-9H2,1H3,(H,15,16)/b5-3+
InChIKeyOZQMICFJHVMAQQ-HWKANZROSA-N
MW220.27 g/mol
LogP1.20
Rot. Bonds6

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

(E)-4-[methyl(2-pyridin-3-ylethyl)amino]but-2-enoic acid (PubChem CID 115237374) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (E)-4-[methyl(2-pyridin-3-ylethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[methyl(2-pyridin-3-ylethyl)amino]but-2-enoic acid
PubChem CID115237374
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(E)-4-[methyl(2-pyridin-3-ylethyl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)CCc1cccnc1
InChIInChI=1S/C12H16N2O2/c1-14(8-3-5-12(15)16)9-6-11-4-2-7-13-10-11/h2-5,7,10H,6,8-9H2,1H3,(H,15,16)/b5-3+
InChIKeyOZQMICFJHVMAQQ-HWKANZROSA-N
XLogP1.20
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.20
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]-4-oxobut-2-enoic acid
CID 115177328
(E)-4-[methyl(pyridin-3-yl)amino]but-2-enoic acid
CID 115237054
(E)-4-[2-(4-fluorophenyl)ethyl-methylamino]but-2-enoic acid
CID 115237336
3-methyl-4-[methyl(2-pyridin-3-ylethyl)amino]butanoic acid
CID 115220133
3-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909164
(E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 60951962
1,1-dimethyl-3-(2-pyridin-3-ylethyl)urea
CID 110872248
N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 110724689
2,2-dimethyl-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobutanoic acid
CID 115165292
4-[[methyl(2-pyridin-3-ylethyl)amino]methyl]cyclohexan-1-ol
CID 115239951
4-hydroxy-N-methyl-N-(2-pyridin-3-ylethyl)butanamide
CID 115163161
methyl 4-hydroxy-5-[methyl(2-pyridin-3-ylethyl)amino]pentanoate
CID 115123658

Frequently Asked Questions

What is the IUPAC name of (E)-4-[methyl(2-pyridin-3-ylethyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[methyl(2-pyridin-3-ylethyl)amino]but-2-enoic acid (CID 115237374) is (E)-4-[methyl(2-pyridin-3-ylethyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[methyl(2-pyridin-3-ylethyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[methyl(2-pyridin-3-ylethyl)amino]but-2-enoic acid is CN(C/C=C/C(=O)O)CCc1cccnc1.
What is the InChIKey of (E)-4-[methyl(2-pyridin-3-ylethyl)amino]but-2-enoic acid?
The InChIKey is OZQMICFJHVMAQQ-HWKANZROSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-14(8-3-5-12(15)16)9-6-11-4-2-7-13-10-11/h2-5,7,10H,6,8-9H2,1H3,(H,15,16)/b5-3+.
What are the key properties of (E)-4-[methyl(2-pyridin-3-ylethyl)amino]but-2-enoic acid?
(E)-4-[methyl(2-pyridin-3-ylethyl)amino]but-2-enoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.20, 6 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]but-2-enoic acid is sourced from PubChem (CID 115237374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).