[(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate

C17H18N2O4 — CID 6106202

IUPAC[(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C(/N)c2ccccc2C)cc1OC
InChIInChI=1S/C17H18N2O4/c1-11-6-4-5-7-13(11)16(18)19-23-17(20)12-8-9-14(21-2)15(10-12)22-3/h4-10H,1-3H3,(H2,18,19)
InChIKeyYWQBFYUIJJMSQU-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.49
Rot. Bonds5

About [(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate

[(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate (PubChem CID 6106202) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is [(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate
PubChem CID6106202
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name[(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C(/N)c2ccccc2C)cc1OC
InChIInChI=1S/C17H18N2O4/c1-11-6-4-5-7-13(11)16(18)19-23-17(20)12-8-9-14(21-2)15(10-12)22-3/h4-10H,1-3H3,(H2,18,19)
InChIKeyYWQBFYUIJJMSQU-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

[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate
CID 2942074
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911087
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 135461589
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 19293781
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate
CID 19294020
[[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 3146337
(2-aminobenzoyl) 3,4-dimethoxybenzoate
CID 122177181
1-(3,4-dimethoxyphenyl)ethanone;1-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methylbenzene
CID 143845030
[[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 2876644
(2E)-4-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)penta-2,4-dienoic acid
CID 88570224
[(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate
CID 127243813

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate?
The IUPAC name of [(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate (CID 6106202) is [(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate.
What is the SMILES notation for [(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate?
The canonical SMILES for [(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate is COc1ccc(C(=O)O/N=C(/N)c2ccccc2C)cc1OC.
What is the InChIKey of [(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate?
The InChIKey is YWQBFYUIJJMSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-6-4-5-7-13(11)16(18)19-23-17(20)12-8-9-14(21-2)15(10-12)22-3/h4-10H,1-3H3,(H2,18,19).
What are the key properties of [(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate?
[(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-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 [(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate is sourced from PubChem (CID 6106202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).