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

C21H19N3O2 — CID 19294123

IUPAC[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-phenylbenzoate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H19N3O2/c1-14-18(8-5-9-19(14)22)20(23)24-26-21(25)17-12-10-16(11-13-17)15-6-3-2-4-7-15/h2-13H,22H2,1H3,(H2,23,24)
InChIKeyVAGVHXUJKFESAV-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.72
Rot. Bonds4

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

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-phenylbenzoate (PubChem CID 19294123) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-phenylbenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-phenylbenzoate
PubChem CID19294123
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-phenylbenzoate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H19N3O2/c1-14-18(8-5-9-19(14)22)20(23)24-26-21(25)17-12-10-16(11-13-17)15-6-3-2-4-7-15/h2-13H,22H2,1H3,(H2,23,24)
InChIKeyVAGVHXUJKFESAV-UHFFFAOYSA-N
XLogP3.72
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate
CID 19294119
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate
CID 19294106
[[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 2876644
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate
CID 19294020
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate
CID 19294060
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-phenylcyclopropane-1-carboxylate
CID 19294151
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate
CID 19293958
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[(E)-1-(2-hydroxyphenyl)propylideneamino] 4-phenylbenzoate
CID 135619834
[(Z)-[amino-(3-methylphenyl)methylidene]amino] benzoate
CID 5348857
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
CID 19294001

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-phenylbenzoate?
The IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-phenylbenzoate (CID 19294123) is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-phenylbenzoate.
What is the SMILES notation for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-phenylbenzoate?
The canonical SMILES for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-phenylbenzoate is Cc1c(N)cccc1/C(N)=N/OC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-phenylbenzoate?
The InChIKey is VAGVHXUJKFESAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-14-18(8-5-9-19(14)22)20(23)24-26-21(25)17-12-10-16(11-13-17)15-6-3-2-4-7-15/h2-13H,22H2,1H3,(H2,23,24).
What are the key properties of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-phenylbenzoate?
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-phenylbenzoate has a molecular weight of 345.40 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-phenylbenzoate is sourced from PubChem (CID 19294123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).