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

C15H15N3O4 — CID 2861855

IUPAC[[amino(pyridin-4-yl)methylidene]amino] 2-(3-methoxyphenoxy)acetate
SMILESCOc1cccc(OCC(=O)ON=C(N)c2ccncc2)c1
InChIInChI=1S/C15H15N3O4/c1-20-12-3-2-4-13(9-12)21-10-14(19)22-18-15(16)11-5-7-17-8-6-11/h2-9H,10H2,1H3,(H2,16,18)
InChIKeyJBWIWJUZCYKWRZ-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.33
Rot. Bonds6

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

[[amino(pyridin-4-yl)methylidene]amino] 2-(3-methoxyphenoxy)acetate (PubChem CID 2861855) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is [[amino(pyridin-4-yl)methylidene]amino] 2-(3-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[[amino(pyridin-4-yl)methylidene]amino] 2-(3-methoxyphenoxy)acetate
PubChem CID2861855
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name[[amino(pyridin-4-yl)methylidene]amino] 2-(3-methoxyphenoxy)acetate
SMILESCOc1cccc(OCC(=O)ON=C(N)c2ccncc2)c1
InChIInChI=1S/C15H15N3O4/c1-20-12-3-2-4-13(9-12)21-10-14(19)22-18-15(16)11-5-7-17-8-6-11/h2-9H,10H2,1H3,(H2,16,18)
InChIKeyJBWIWJUZCYKWRZ-UHFFFAOYSA-N
XLogP1.33
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2914533
[[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate
CID 2885077
[[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate
CID 2869532
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(3-methoxyphenoxy)acetate
CID 4994307
[[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2957050
[[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 3146337
[(E)-[amino-(3-methylphenyl)methylidene]amino] 2-(3,5-dimethylphenoxy)acetate
CID 6043794
[[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
1-(3-methoxyphenyl)-2-pyridin-4-ylethane-1,2-dione
CID 18704760
[1-amino-2-(3-methoxyphenoxy)ethylidene]azanium
CID 7219890
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-4-yl)methylidene]amino] 2-(3-methoxyphenoxy)acetate?
The IUPAC name of [[amino(pyridin-4-yl)methylidene]amino] 2-(3-methoxyphenoxy)acetate (CID 2861855) is [[amino(pyridin-4-yl)methylidene]amino] 2-(3-methoxyphenoxy)acetate.
What is the SMILES notation for [[amino(pyridin-4-yl)methylidene]amino] 2-(3-methoxyphenoxy)acetate?
The canonical SMILES for [[amino(pyridin-4-yl)methylidene]amino] 2-(3-methoxyphenoxy)acetate is COc1cccc(OCC(=O)ON=C(N)c2ccncc2)c1.
What is the InChIKey of [[amino(pyridin-4-yl)methylidene]amino] 2-(3-methoxyphenoxy)acetate?
The InChIKey is JBWIWJUZCYKWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-20-12-3-2-4-13(9-12)21-10-14(19)22-18-15(16)11-5-7-17-8-6-11/h2-9H,10H2,1H3,(H2,16,18).
What are the key properties of [[amino(pyridin-4-yl)methylidene]amino] 2-(3-methoxyphenoxy)acetate?
[[amino(pyridin-4-yl)methylidene]amino] 2-(3-methoxyphenoxy)acetate has a molecular weight of 301.30 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-4-yl)methylidene]amino] 2-(3-methoxyphenoxy)acetate is sourced from PubChem (CID 2861855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).