(Z)-2-ethyl-4-[(6-methoxy-3-pyridinyl)methylamino]but-2-enoic acid

C13H18N2O3 — CID 103250606

IUPAC(Z)-2-ethyl-4-[(6-methoxy-3-pyridinyl)methylamino]but-2-enoic acid
SMILESCC/C(=C/CNCc1ccc(OC)nc1)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-3-11(13(16)17)6-7-14-8-10-4-5-12(18-2)15-9-10/h4-6,9,14H,3,7-8H2,1-2H3,(H,16,17)/b11-6-
InChIKeyQSXPSAZFKBFJSI-WDZFZDKYSA-N
MW250.30 g/mol
LogP1.60
Rot. Bonds7

About (Z)-2-ethyl-4-[(6-methoxy-3-pyridinyl)methylamino]but-2-enoic acid

(Z)-2-ethyl-4-[(6-methoxy-3-pyridinyl)methylamino]but-2-enoic acid (PubChem CID 103250606) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (Z)-2-ethyl-4-[(6-methoxy-3-pyridinyl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-[(6-methoxy-3-pyridinyl)methylamino]but-2-enoic acid
PubChem CID103250606
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(Z)-2-ethyl-4-[(6-methoxy-3-pyridinyl)methylamino]but-2-enoic acid
SMILESCC/C(=C/CNCc1ccc(OC)nc1)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-3-11(13(16)17)6-7-14-8-10-4-5-12(18-2)15-9-10/h4-6,9,14H,3,7-8H2,1-2H3,(H,16,17)/b11-6-
InChIKeyQSXPSAZFKBFJSI-WDZFZDKYSA-N
XLogP1.60
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-2-ethyl-4-[(6-methoxy-3-pyridinyl)methylamino]but-2-enoic acid with MolForge

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Related Compounds

N-ethyl-2-[(6-methoxy-3-pyridinyl)methylamino]acetamide
CID 62990480
3-[(6-methoxy-3-pyridinyl)methylamino]-2,2-dimethylpropanamide
CID 104998708
ethyl 3-[(6-methoxy-3-pyridinyl)methylamino]propanoate
CID 62989927
2-[(6-methoxy-3-pyridinyl)methylamino]-N-(3-methylbutan-2-yl)acetamide
CID 62990803
N-[(2-ethylphenyl)methyl]-1-(6-methoxy-3-pyridinyl)methanamine
CID 62390689
(Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid
CID 106373547
propan-2-yl 2-[(6-methoxy-3-pyridinyl)methylamino]acetate
CID 62990974
4-(4-methoxyphenoxy)-N-[(6-methoxy-3-pyridinyl)methyl]butanamide
CID 18139589
1-N,4-N-bis[(6-methoxy-3-pyridinyl)methyl]benzene-1,4-dicarboxamide
CID 24646071
(2R)-1-[(6-methoxy-3-pyridinyl)methylamino]propan-2-ol
CID 105014317
N-[(6-methoxy-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
CID 63191309
N-(4-bromophenyl)-2-[(6-methoxy-3-pyridinyl)methylamino]acetamide
CID 62989750

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-4-[(6-methoxy-3-pyridinyl)methylamino]but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-[(6-methoxy-3-pyridinyl)methylamino]but-2-enoic acid (CID 103250606) is (Z)-2-ethyl-4-[(6-methoxy-3-pyridinyl)methylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-[(6-methoxy-3-pyridinyl)methylamino]but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-[(6-methoxy-3-pyridinyl)methylamino]but-2-enoic acid is CC/C(=C/CNCc1ccc(OC)nc1)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-[(6-methoxy-3-pyridinyl)methylamino]but-2-enoic acid?
The InChIKey is QSXPSAZFKBFJSI-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-11(13(16)17)6-7-14-8-10-4-5-12(18-2)15-9-10/h4-6,9,14H,3,7-8H2,1-2H3,(H,16,17)/b11-6-.
What are the key properties of (Z)-2-ethyl-4-[(6-methoxy-3-pyridinyl)methylamino]but-2-enoic acid?
(Z)-2-ethyl-4-[(6-methoxy-3-pyridinyl)methylamino]but-2-enoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-[(6-methoxy-3-pyridinyl)methylamino]but-2-enoic acid is sourced from PubChem (CID 103250606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).