[[amino(pyridin-1-ium-4-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate

C17H20N3O3+ — CID 135468782

IUPAC[[amino(pyridin-1-ium-4-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
SMILESCc1cc(C)c(C)c(OCC(=O)ON=C(N)c2cc[nH+]cc2)c1
InChIInChI=1S/C17H19N3O3/c1-11-8-12(2)13(3)15(9-11)22-10-16(21)23-20-17(18)14-4-6-19-7-5-14/h4-9H,10H2,1-3H3,(H2,18,20)/p+1
InChIKeyVFFCMKCUQXFQLL-UHFFFAOYSA-O
MW314.37 g/mol
LogP1.67
Rot. Bonds5

About [[amino(pyridin-1-ium-4-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate

[[amino(pyridin-1-ium-4-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate (PubChem CID 135468782) has the molecular formula C17H20N3O3+ and a molecular weight of 314.37 g/mol. Its IUPAC name is [[amino(pyridin-1-ium-4-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate.

Molecular Properties

Compound Name[[amino(pyridin-1-ium-4-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
PubChem CID135468782
Molecular FormulaC17H20N3O3+
Molecular Weight314.37 g/mol
Exact Mass314.15
IUPAC Name[[amino(pyridin-1-ium-4-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
SMILESCc1cc(C)c(C)c(OCC(=O)ON=C(N)c2cc[nH+]cc2)c1
InChIInChI=1S/C17H19N3O3/c1-11-8-12(2)13(3)15(9-11)22-10-16(21)23-20-17(18)14-4-6-19-7-5-14/h4-9H,10H2,1-3H3,(H2,18,20)/p+1
InChIKeyVFFCMKCUQXFQLL-UHFFFAOYSA-O
XLogP1.67
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
CID 2935449
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
CID 135468783
[[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate
CID 2913710
[[amino(pyridin-1-ium-3-yl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate
CID 135525945
[[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate
CID 2869532
[[amino(phenyl)methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 170771225
(2-methylphenyl) 2-(2,3,5-trimethylphenoxy)acetate
CID 19179491
[[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2957050
[(E)-[amino-(3-methylphenyl)methylidene]amino] 2-(3,5-dimethylphenoxy)acetate
CID 6043794
[[amino-(4-methylphenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 5000485
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate
CID 2903300
[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)acetate
CID 2885323

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-1-ium-4-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate?
The IUPAC name of [[amino(pyridin-1-ium-4-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate (CID 135468782) is [[amino(pyridin-1-ium-4-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate.
What is the SMILES notation for [[amino(pyridin-1-ium-4-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate?
The canonical SMILES for [[amino(pyridin-1-ium-4-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate is Cc1cc(C)c(C)c(OCC(=O)ON=C(N)c2cc[nH+]cc2)c1.
What is the InChIKey of [[amino(pyridin-1-ium-4-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate?
The InChIKey is VFFCMKCUQXFQLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3O3/c1-11-8-12(2)13(3)15(9-11)22-10-16(21)23-20-17(18)14-4-6-19-7-5-14/h4-9H,10H2,1-3H3,(H2,18,20)/p+1.
What are the key properties of [[amino(pyridin-1-ium-4-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate?
[[amino(pyridin-1-ium-4-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate has a molecular weight of 314.37 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-1-ium-4-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate is sourced from PubChem (CID 135468782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).