[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate

C17H17F2N3O4 — CID 19294020

IUPAC[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)O/N=C(\N)c2cccc(N)c2C)ccc1OC(F)F
InChIInChI=1S/C17H17F2N3O4/c1-9-11(4-3-5-12(9)20)15(21)22-26-16(23)10-6-7-13(25-17(18)19)14(8-10)24-2/h3-8,17H,20H2,1-2H3,(H2,21,22)
InChIKeyLTEVJLGQTHHKJB-UHFFFAOYSA-N
MW365.34 g/mol
LogP2.66
Rot. Bonds6

About [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 19294020) has the molecular formula C17H17F2N3O4 and a molecular weight of 365.34 g/mol. Its IUPAC name is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID19294020
Molecular FormulaC17H17F2N3O4
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)O/N=C(\N)c2cccc(N)c2C)ccc1OC(F)F
InChIInChI=1S/C17H17F2N3O4/c1-9-11(4-3-5-12(9)20)15(21)22-26-16(23)10-6-7-13(25-17(18)19)14(8-10)24-2/h3-8,17H,20H2,1-2H3,(H2,21,22)
InChIKeyLTEVJLGQTHHKJB-UHFFFAOYSA-N
XLogP2.66
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

[(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 6106202
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-phenylbenzoate
CID 19294123
[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate
CID 19294119
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate
CID 19293958
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate
CID 2942074
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 135461589
3-(difluoromethoxy)-4-methoxybenzamide
CID 47245743
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 19293781
(2-aminobenzoyl) 3,4-dimethoxybenzoate
CID 122177181
4-(difluoromethoxy)-3-methoxy-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide
CID 134051463
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate
CID 19294106

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate (CID 19294020) is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate is COc1cc(C(=O)O/N=C(\N)c2cccc(N)c2C)ccc1OC(F)F.
What is the InChIKey of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is LTEVJLGQTHHKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O4/c1-9-11(4-3-5-12(9)20)15(21)22-26-16(23)10-6-7-13(25-17(18)19)14(8-10)24-2/h3-8,17H,20H2,1-2H3,(H2,21,22).
What are the key properties of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate?
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 365.34 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 19294020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).