[[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate

C15H14ClN3O3 — CID 2869532

IUPAC[[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)ON=C(N)c1ccncc1
InChIInChI=1S/C15H14ClN3O3/c1-10-8-12(16)2-3-13(10)21-9-14(20)22-19-15(17)11-4-6-18-7-5-11/h2-8H,9H2,1H3,(H2,17,19)
InChIKeyXLCYJAZZMRXJHC-UHFFFAOYSA-N
MW319.75 g/mol
LogP2.29
Rot. Bonds5

About [[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate

[[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 2869532) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is [[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name[[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID2869532
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC Name[[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)ON=C(N)c1ccncc1
InChIInChI=1S/C15H14ClN3O3/c1-10-8-12(16)2-3-13(10)21-9-14(20)22-19-15(17)11-4-6-18-7-5-11/h2-8H,9H2,1H3,(H2,17,19)
InChIKeyXLCYJAZZMRXJHC-UHFFFAOYSA-N
XLogP2.29
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 52.29
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-(2,4-dichlorophenoxy)acetate
CID 170771225
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
(1-thiophen-2-ylethylideneamino) 2-(4-chloro-2-methylphenoxy)acetate
CID 4928280
N-[[amino(pyridin-4-yl)methylidene]amino]-2-(2,4-dichlorophenoxy)acetamide
CID 4749356
[[amino(pyridin-4-yl)methylidene]amino] 2-(3-methoxyphenoxy)acetate
CID 2861855
[[amino-(4-methylphenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 5000485
acetyl 2-(4-chloro-2-methylphenoxy)acetate
CID 175377307
[(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 28958492
[[amino(pyridin-1-ium-4-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
CID 135468782
[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)acetate
CID 2885323
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate
CID 2233364
[amino-(4-methoxyphenyl)methylidene]-[2-(4-chloro-2-methylphenoxy)acetyl]oxyazanium
CID 3446606

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of [[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate (CID 2869532) is [[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for [[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for [[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)ON=C(N)c1ccncc1.
What is the InChIKey of [[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is XLCYJAZZMRXJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c1-10-8-12(16)2-3-13(10)21-9-14(20)22-19-15(17)11-4-6-18-7-5-11/h2-8H,9H2,1H3,(H2,17,19).
What are the key properties of [[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate?
[[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 319.75 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 2869532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).