[(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate

C17H18N2O5 — CID 19290138

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C(\N)c2ccccc2)c(OC)c1OC
InChIInChI=1S/C17H18N2O5/c1-21-13-10-9-12(14(22-2)15(13)23-3)17(20)24-19-16(18)11-7-5-4-6-8-11/h4-10H,1-3H3,(H2,18,19)
InChIKeyUDPPMHGVGUGQCX-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.19
Rot. Bonds6

About [(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate

[(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate (PubChem CID 19290138) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate
PubChem CID19290138
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C(\N)c2ccccc2)c(OC)c1OC
InChIInChI=1S/C17H18N2O5/c1-21-13-10-9-12(14(22-2)15(13)23-3)17(20)24-19-16(18)11-7-5-4-6-8-11/h4-10H,1-3H3,(H2,18,19)
InChIKeyUDPPMHGVGUGQCX-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

[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299
2-benzoyloxyethyl 2,3,4-trimethoxybenzoate
CID 30194766
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,3,4-trimethoxybenzoate
CID 19293785
(4-benzoylphenyl) 2,3,4-trimethoxybenzoate
CID 9095487
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate
CID 4206330
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[(E)-[amino(phenyl)methylidene]amino] 3,5-dimethoxybenzoate
CID 40528949
[[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate
CID 3296382
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate
CID 2942074
(6-acetyl-2,3-dimethoxyphenyl) benzoate
CID 118066026

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate (CID 19290138) is [(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)O/N=C(\N)c2ccccc2)c(OC)c1OC.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate?
The InChIKey is UDPPMHGVGUGQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-21-13-10-9-12(14(22-2)15(13)23-3)17(20)24-19-16(18)11-7-5-4-6-8-11/h4-10H,1-3H3,(H2,18,19).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate?
[(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate 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 [(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 19290138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).