[[amino-(3-methylphenyl)methylidene]amino] 2,6-dimethoxybenzoate

C17H18N2O4 — CID 2961106

IUPAC[[amino-(3-methylphenyl)methylidene]amino] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)ON=C(N)c1cccc(C)c1
InChIInChI=1S/C17H18N2O4/c1-11-6-4-7-12(10-11)16(18)19-23-17(20)15-13(21-2)8-5-9-14(15)22-3/h4-10H,1-3H3,(H2,18,19)
InChIKeyCHJUHXUGLXWRNA-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.49
Rot. Bonds5

About [[amino-(3-methylphenyl)methylidene]amino] 2,6-dimethoxybenzoate

[[amino-(3-methylphenyl)methylidene]amino] 2,6-dimethoxybenzoate (PubChem CID 2961106) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is [[amino-(3-methylphenyl)methylidene]amino] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[[amino-(3-methylphenyl)methylidene]amino] 2,6-dimethoxybenzoate
PubChem CID2961106
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name[[amino-(3-methylphenyl)methylidene]amino] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)ON=C(N)c1cccc(C)c1
InChIInChI=1S/C17H18N2O4/c1-11-6-4-7-12(10-11)16(18)19-23-17(20)15-13(21-2)8-5-9-14(15)22-3/h4-10H,1-3H3,(H2,18,19)
InChIKeyCHJUHXUGLXWRNA-UHFFFAOYSA-N
XLogP2.49
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.49
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

[(Z)-[amino-(3-methylphenyl)methylidene]amino] benzoate
CID 5348857
[[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate
CID 2890192
[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299
[(E)-[amino-(3-methylphenyl)methylidene]amino] 2-(4-methylphenyl)acetate
CID 6297695
[[amino-(3-methylphenyl)methylidene]amino] N-phenylcarbamate
CID 71329912
(2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid
CID 87481243
[(E)-[amino-(3-methylphenyl)methylidene]amino] 2-(3,5-dimethylphenoxy)acetate
CID 6043794
[(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate
CID 28922582
[[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate
CID 2888204
[[amino-(3-methylphenyl)methylidene]amino] 2-phenylquinoline-4-carboxylate
CID 2296835
[(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate
CID 19290138
N'-hydroxy-3-methylbenzenecarboximidamide
CID 162202893

Frequently Asked Questions

What is the IUPAC name of [[amino-(3-methylphenyl)methylidene]amino] 2,6-dimethoxybenzoate?
The IUPAC name of [[amino-(3-methylphenyl)methylidene]amino] 2,6-dimethoxybenzoate (CID 2961106) is [[amino-(3-methylphenyl)methylidene]amino] 2,6-dimethoxybenzoate.
What is the SMILES notation for [[amino-(3-methylphenyl)methylidene]amino] 2,6-dimethoxybenzoate?
The canonical SMILES for [[amino-(3-methylphenyl)methylidene]amino] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)ON=C(N)c1cccc(C)c1.
What is the InChIKey of [[amino-(3-methylphenyl)methylidene]amino] 2,6-dimethoxybenzoate?
The InChIKey is CHJUHXUGLXWRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-6-4-7-12(10-11)16(18)19-23-17(20)15-13(21-2)8-5-9-14(15)22-3/h4-10H,1-3H3,(H2,18,19).
What are the key properties of [[amino-(3-methylphenyl)methylidene]amino] 2,6-dimethoxybenzoate?
[[amino-(3-methylphenyl)methylidene]amino] 2,6-dimethoxybenzoate has a molecular weight of 314.34 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(3-methylphenyl)methylidene]amino] 2,6-dimethoxybenzoate is sourced from PubChem (CID 2961106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).