[[amino(pyridin-1-ium-3-yl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate

C16H18N3O3+ — CID 135525945

IUPAC[[amino(pyridin-1-ium-3-yl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)ON=C(N)c2ccc[nH+]c2)c1
InChIInChI=1S/C16H17N3O3/c1-11-5-6-12(2)14(8-11)21-10-15(20)22-19-16(17)13-4-3-7-18-9-13/h3-9H,10H2,1-2H3,(H2,17,19)/p+1
InChIKeyAVRMPIHQDJCJJH-UHFFFAOYSA-O
MW300.34 g/mol
LogP1.36
Rot. Bonds5

About [[amino(pyridin-1-ium-3-yl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate

[[amino(pyridin-1-ium-3-yl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate (PubChem CID 135525945) has the molecular formula C16H18N3O3+ and a molecular weight of 300.34 g/mol. Its IUPAC name is [[amino(pyridin-1-ium-3-yl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[[amino(pyridin-1-ium-3-yl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate
PubChem CID135525945
Molecular FormulaC16H18N3O3+
Molecular Weight300.34 g/mol
Exact Mass300.13
IUPAC Name[[amino(pyridin-1-ium-3-yl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)ON=C(N)c2ccc[nH+]c2)c1
InChIInChI=1S/C16H17N3O3/c1-11-5-6-12(2)14(8-11)21-10-15(20)22-19-16(17)13-4-3-7-18-9-13/h3-9H,10H2,1-2H3,(H2,17,19)/p+1
InChIKeyAVRMPIHQDJCJJH-UHFFFAOYSA-O
XLogP1.36
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate
CID 2913710
[[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2957050
[(E)-[amino-(3-methylphenyl)methylidene]amino] 2-(3,5-dimethylphenoxy)acetate
CID 6043794
methyl 2-(2,5-dimethylphenoxy)acetate
CID 729953
[[amino(phenyl)methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 170771225
[[amino(pyridin-1-ium-3-yl)methylidene]amino] (2S)-2-(4-methylphenyl)sulfanylpropanoate
CID 135733566
[[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
CID 2935449
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate
CID 2233364
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
CID 135468783
[[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate
CID 2869532
[[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2914533
[(E)-1-(2,4-dimethylphenyl)propan-2-ylideneamino] 2-(2-methylphenoxy)acetate
CID 153439923

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-1-ium-3-yl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate?
The IUPAC name of [[amino(pyridin-1-ium-3-yl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate (CID 135525945) is [[amino(pyridin-1-ium-3-yl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate.
What is the SMILES notation for [[amino(pyridin-1-ium-3-yl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate?
The canonical SMILES for [[amino(pyridin-1-ium-3-yl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate is Cc1ccc(C)c(OCC(=O)ON=C(N)c2ccc[nH+]c2)c1.
What is the InChIKey of [[amino(pyridin-1-ium-3-yl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate?
The InChIKey is AVRMPIHQDJCJJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N3O3/c1-11-5-6-12(2)14(8-11)21-10-15(20)22-19-16(17)13-4-3-7-18-9-13/h3-9H,10H2,1-2H3,(H2,17,19)/p+1.
What are the key properties of [[amino(pyridin-1-ium-3-yl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate?
[[amino(pyridin-1-ium-3-yl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate has a molecular weight of 300.34 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-1-ium-3-yl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate is sourced from PubChem (CID 135525945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).