[[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate

C16H16BrN3O3 — CID 2233364

IUPAC[[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate
SMILESCc1cc(OCC(=O)ON=C(N)c2cccnc2)c(C)cc1Br
InChIInChI=1S/C16H16BrN3O3/c1-10-7-14(11(2)6-13(10)17)22-9-15(21)23-20-16(18)12-4-3-5-19-8-12/h3-8H,9H2,1-2H3,(H2,18,20)
InChIKeyLOHXBRBNOZLVEL-UHFFFAOYSA-N
MW378.23 g/mol
LogP2.70
Rot. Bonds5

About [[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate

[[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate (PubChem CID 2233364) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is [[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate
PubChem CID2233364
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Name[[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate
SMILESCc1cc(OCC(=O)ON=C(N)c2cccnc2)c(C)cc1Br
InChIInChI=1S/C16H16BrN3O3/c1-10-7-14(11(2)6-13(10)17)22-9-15(21)23-20-16(18)12-4-3-5-19-8-12/h3-8H,9H2,1-2H3,(H2,18,20)
InChIKeyLOHXBRBNOZLVEL-UHFFFAOYSA-N
XLogP2.70
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 52.70
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-(2-bromo-4-propan-2-ylphenoxy)acetate
CID 2942968
[[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2914533
[[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-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate
CID 2869532
[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-phenylpropanoate
CID 5348619
[[amino(pyridin-1-ium-3-yl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate
CID 135525945
[[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate
CID 2944744
N'-methoxypyridine-3-carboximidamide
CID 82467799
[(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate
CID 8779173
[[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2957050
[[amino(pyridin-4-yl)methylidene]amino] 2-(3-methoxyphenoxy)acetate
CID 2861855

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate?
The IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate (CID 2233364) is [[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate.
What is the SMILES notation for [[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate?
The canonical SMILES for [[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate is Cc1cc(OCC(=O)ON=C(N)c2cccnc2)c(C)cc1Br.
What is the InChIKey of [[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate?
The InChIKey is LOHXBRBNOZLVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-10-7-14(11(2)6-13(10)17)22-9-15(21)23-20-16(18)12-4-3-5-19-8-12/h3-8H,9H2,1-2H3,(H2,18,20).
What are the key properties of [[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate?
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate has a molecular weight of 378.23 g/mol, XLogP of 2.70, 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-(4-bromo-2,5-dimethylphenoxy)acetate is sourced from PubChem (CID 2233364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).