(Z)-2-ethyl-4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]but-2-enoic acid

C14H20N2O2 — CID 134000503

IUPAC(Z)-2-ethyl-4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]but-2-enoic acid
SMILESCC/C(=C/CN(C)Cc1cccc(C)n1)C(=O)O
InChIInChI=1S/C14H20N2O2/c1-4-12(14(17)18)8-9-16(3)10-13-7-5-6-11(2)15-13/h5-8H,4,9-10H2,1-3H3,(H,17,18)/b12-8-
InChIKeyPEKBANCXPNLFTK-WQLSENKSSA-N
MW248.33 g/mol
LogP2.24
Rot. Bonds6

About (Z)-2-ethyl-4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]but-2-enoic acid

(Z)-2-ethyl-4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]but-2-enoic acid (PubChem CID 134000503) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (Z)-2-ethyl-4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]but-2-enoic acid
PubChem CID134000503
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(Z)-2-ethyl-4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]but-2-enoic acid
SMILESCC/C(=C/CN(C)Cc1cccc(C)n1)C(=O)O
InChIInChI=1S/C14H20N2O2/c1-4-12(14(17)18)8-9-16(3)10-13-7-5-6-11(2)15-13/h5-8H,4,9-10H2,1-3H3,(H,17,18)/b12-8-
InChIKeyPEKBANCXPNLFTK-WQLSENKSSA-N
XLogP2.24
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-2-ethyl-4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]but-2-enoic acid with MolForge

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Related Compounds

2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]-1-phenylethanone
CID 14590944
N'-methyl-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine
CID 79267853
N-methyl-N-[(6-methyl-2-pyridinyl)methyl]acetamide
CID 23402951
ethane;N-methyl-N-[(6-methyl-2-pyridinyl)methyl]acetamide
CID 143432699
2-[ethyl-[(6-methyl-2-pyridinyl)methyl]amino]-2-methylpropanoic acid
CID 79261729
2-ethoxy-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]acetamide
CID 79018444
2,2-dimethyl-3-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]-3-oxopropanoic acid
CID 82820939
1-methyl-5-[[methyl-[(6-methyl-2-pyridinyl)methyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116632248
3-[ethyl-[(6-methyl-2-pyridinyl)methyl]amino]benzoic acid
CID 102823192
[6-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methanol
CID 102022866
N-methyl-N-[(6-methyl-2-pyridinyl)methyl]ethenamine
CID 167486636
N-ethyl-2-fluoro-6-hydroxy-N-[(6-methyl-2-pyridinyl)methyl]benzamide
CID 104918138

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]but-2-enoic acid (CID 134000503) is (Z)-2-ethyl-4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]but-2-enoic acid is CC/C(=C/CN(C)Cc1cccc(C)n1)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]but-2-enoic acid?
The InChIKey is PEKBANCXPNLFTK-WQLSENKSSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-4-12(14(17)18)8-9-16(3)10-13-7-5-6-11(2)15-13/h5-8H,4,9-10H2,1-3H3,(H,17,18)/b12-8-.
What are the key properties of (Z)-2-ethyl-4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]but-2-enoic acid?
(Z)-2-ethyl-4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]but-2-enoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]but-2-enoic acid is sourced from PubChem (CID 134000503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).