[[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate

C16H17N3O3 — CID 2914533

IUPAC[[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)ON=C(N)c2cccnc2)cc1C
InChIInChI=1S/C16H17N3O3/c1-11-5-6-14(8-12(11)2)21-10-15(20)22-19-16(17)13-4-3-7-18-9-13/h3-9H,10H2,1-2H3,(H2,17,19)
InChIKeyFKQHYBALXCFUMH-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.94
Rot. Bonds5

About [[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate

[[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate (PubChem CID 2914533) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is [[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
PubChem CID2914533
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name[[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)ON=C(N)c2cccnc2)cc1C
InChIInChI=1S/C16H17N3O3/c1-11-5-6-14(8-12(11)2)21-10-15(20)22-19-16(17)13-4-3-7-18-9-13/h3-9H,10H2,1-2H3,(H2,17,19)
InChIKeyFKQHYBALXCFUMH-UHFFFAOYSA-N
XLogP1.94
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2957050
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 3821505
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
CID 2915752
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate
CID 2233364
[[amino(pyridin-4-yl)methylidene]amino] 2-(3-methoxyphenoxy)acetate
CID 2861855
[[amino(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate
CID 2942968
[[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate
CID 2885077
[(E)-[amino-(3-methylphenyl)methylidene]amino] 2-(3,5-dimethylphenoxy)acetate
CID 6043794
[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-phenylpropanoate
CID 5348619
[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)acetate
CID 2885323
[[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate
CID 2944744
N'-methoxypyridine-3-carboximidamide
CID 82467799

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate (CID 2914533) is [[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for [[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for [[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)ON=C(N)c2cccnc2)cc1C.
What is the InChIKey of [[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is FKQHYBALXCFUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-11-5-6-14(8-12(11)2)21-10-15(20)22-19-16(17)13-4-3-7-18-9-13/h3-9H,10H2,1-2H3,(H2,17,19).
What are the key properties of [[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate?
[[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 299.33 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 2914533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).