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

C17H19N3O3 — CID 2915752

IUPAC[[amino(pyridin-3-yl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)ON=C(N)c2cccnc2)cc1
InChIInChI=1S/C17H19N3O3/c1-12(2)13-5-7-15(8-6-13)22-11-16(21)23-20-17(18)14-4-3-9-19-10-14/h3-10,12H,11H2,1-2H3,(H2,18,20)
InChIKeyKYIAVBVVGZVRKQ-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.45
Rot. Bonds6

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

[[amino(pyridin-3-yl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate (PubChem CID 2915752) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is [[amino(pyridin-3-yl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[[amino(pyridin-3-yl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
PubChem CID2915752
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name[[amino(pyridin-3-yl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)ON=C(N)c2cccnc2)cc1
InChIInChI=1S/C17H19N3O3/c1-12(2)13-5-7-15(8-6-13)22-11-16(21)23-20-17(18)14-4-3-9-19-10-14/h3-10,12H,11H2,1-2H3,(H2,18,20)
InChIKeyKYIAVBVVGZVRKQ-UHFFFAOYSA-N
XLogP2.45
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.45
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(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 3821505
[[amino(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate
CID 2942968
[[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2914533
[[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
CID 2193249
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate
CID 2233364
[[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate
CID 2944744
[(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate
CID 8779173
[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-phenylpropanoate
CID 5348619
[[amino(pyridin-4-yl)methylidene]amino] 2-(3-methoxyphenoxy)acetate
CID 2861855
[[amino-(4-methylphenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 5000485
N'-methoxypyridine-3-carboximidamide
CID 82467799
[[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenoxy)acetate
CID 2462291

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate?
The IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate (CID 2915752) is [[amino(pyridin-3-yl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [[amino(pyridin-3-yl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [[amino(pyridin-3-yl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate is CC(C)c1ccc(OCC(=O)ON=C(N)c2cccnc2)cc1.
What is the InChIKey of [[amino(pyridin-3-yl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate?
The InChIKey is KYIAVBVVGZVRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12(2)13-5-7-15(8-6-13)22-11-16(21)23-20-17(18)14-4-3-9-19-10-14/h3-10,12H,11H2,1-2H3,(H2,18,20).
What are the key properties of [[amino(pyridin-3-yl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate?
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate has a molecular weight of 313.36 g/mol, XLogP of 2.45, 6 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-(4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 2915752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).