[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate

C16H16N2O4 — CID 2213299

IUPAC[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)ON=C(N)c2ccccc2)cc1OC
InChIInChI=1S/C16H16N2O4/c1-20-13-9-8-12(10-14(13)21-2)16(19)22-18-15(17)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,17,18)
InChIKeyUEJXYPSAODFFJD-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.18
Rot. Bonds5

About [[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate

[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate (PubChem CID 2213299) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is [[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
PubChem CID2213299
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)ON=C(N)c2ccccc2)cc1OC
InChIInChI=1S/C16H16N2O4/c1-20-13-9-8-12(10-14(13)21-2)16(19)22-18-15(17)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,17,18)
InChIKeyUEJXYPSAODFFJD-UHFFFAOYSA-N
XLogP2.18
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.18
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(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 3146337
[(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 6106202
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 135461589
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
[(E)-[amino(phenyl)methylidene]amino] 3,5-dimethoxybenzoate
CID 40528949
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate
CID 2942074
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911087
[(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate
CID 19290138
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 19293781
[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate
CID 5332729

Frequently Asked Questions

What is the IUPAC name of [[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate?
The IUPAC name of [[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate (CID 2213299) is [[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate.
What is the SMILES notation for [[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate?
The canonical SMILES for [[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate is COc1ccc(C(=O)ON=C(N)c2ccccc2)cc1OC.
What is the InChIKey of [[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate?
The InChIKey is UEJXYPSAODFFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-20-13-9-8-12(10-14(13)21-2)16(19)22-18-15(17)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,17,18).
What are the key properties of [[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate?
[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate has a molecular weight of 300.31 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate is sourced from PubChem (CID 2213299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).