[[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate

C17H18N2O5 — CID 3296382

IUPAC[[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(N)=NOC(=O)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C17H18N2O5/c1-21-12-6-4-11(5-7-12)16(18)19-24-17(20)14-9-8-13(22-2)10-15(14)23-3/h4-10H,1-3H3,(H2,18,19)
InChIKeyPLDKWYQHEGRGFF-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.19
Rot. Bonds6

About [[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate

[[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate (PubChem CID 3296382) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is [[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate
PubChem CID3296382
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name[[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(N)=NOC(=O)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C17H18N2O5/c1-21-12-6-4-11(5-7-12)16(18)19-24-17(20)14-9-8-13(22-2)10-15(14)23-3/h4-10H,1-3H3,(H2,18,19)
InChIKeyPLDKWYQHEGRGFF-UHFFFAOYSA-N
XLogP2.19
TPSA92.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-bromophenyl)methylidene]amino] 2,4-dimethoxybenzoate
CID 17380483
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 2,4,5-trimethoxybenzoate
CID 46500526
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dichlorobenzoate
CID 5349145
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
[[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate
CID 2876742
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate
CID 5349115
[[amino-(4-methoxyphenyl)methylidene]amino] 2,5-dichloropyridine-3-carboxylate
CID 2800140
[[amino(pyridin-1-ium-4-yl)methylidene]amino] 4-methoxybenzoate
CID 135432059
(2,4-dimethoxybenzoyl)oxycarbonyl 2,4-dimethoxybenzoate
CID 171476388
(4-acetyloxyphenyl) 2,4-dimethoxybenzoate
CID 59769025
[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299
[(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate
CID 19290138

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate?
The IUPAC name of [[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate (CID 3296382) is [[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate.
What is the SMILES notation for [[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate?
The canonical SMILES for [[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate is COc1ccc(C(N)=NOC(=O)c2ccc(OC)cc2OC)cc1.
What is the InChIKey of [[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate?
The InChIKey is PLDKWYQHEGRGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-21-12-6-4-11(5-7-12)16(18)19-24-17(20)14-9-8-13(22-2)10-15(14)23-3/h4-10H,1-3H3,(H2,18,19).
What are the key properties of [[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate?
[[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate has a molecular weight of 330.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate is sourced from PubChem (CID 3296382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).