[[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate

C17H18N2O3 — CID 2957050

IUPAC[[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)ON=C(N)c2ccccc2)cc1C
InChIInChI=1S/C17H18N2O3/c1-12-8-9-15(10-13(12)2)21-11-16(20)22-19-17(18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,18,19)
InChIKeyGJKDSNOQMKCDLL-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.55
Rot. Bonds5

About [[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate

[[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate (PubChem CID 2957050) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is [[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
PubChem CID2957050
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name[[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)ON=C(N)c2ccccc2)cc1C
InChIInChI=1S/C17H18N2O3/c1-12-8-9-15(10-13(12)2)21-11-16(20)22-19-17(18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,18,19)
InChIKeyGJKDSNOQMKCDLL-UHFFFAOYSA-N
XLogP2.55
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.55
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(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
[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-naphthalen-2-yloxyacetate
CID 5348667
[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate
CID 73258651
[(E)-[amino-(3-methylphenyl)methylidene]amino] 2-(3,5-dimethylphenoxy)acetate
CID 6043794
[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)acetate
CID 2885323
[[amino-(4-methylphenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 5000485
[(Z)-[amino(phenyl)methylidene]amino] propanoate
CID 12649620
2-(3,4-dimethylphenoxy)-N-(1-phenylethylideneamino)acetamide
CID 71950740
[[amino(phenyl)methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 170771225
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate
CID 6034101
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885626

Frequently Asked Questions

What is the IUPAC name of [[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of [[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate (CID 2957050) is [[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for [[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for [[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)ON=C(N)c2ccccc2)cc1C.
What is the InChIKey of [[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is GJKDSNOQMKCDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-8-9-15(10-13(12)2)21-11-16(20)22-19-17(18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,18,19).
What are the key properties of [[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate?
[[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 298.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 2957050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).