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

C23H21N3O3 — CID 19294119

IUPAC[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)O/N=C(\N)c2cccc(N)c2C)cc1
InChIInChI=1S/C23H21N3O3/c1-14-10-12-16(13-11-14)21(27)18-6-3-4-7-19(18)23(28)29-26-22(25)17-8-5-9-20(24)15(17)2/h3-13H,24H2,1-2H3,(H2,25,26)
InChIKeySDSMLWAVNHZKBY-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.59
Rot. Bonds5

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

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate (PubChem CID 19294119) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate.

Molecular Properties

Compound Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate
PubChem CID19294119
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)O/N=C(\N)c2cccc(N)c2C)cc1
InChIInChI=1S/C23H21N3O3/c1-14-10-12-16(13-11-14)21(27)18-6-3-4-7-19(18)23(28)29-26-22(25)17-8-5-9-20(24)15(17)2/h3-13H,24H2,1-2H3,(H2,25,26)
InChIKeySDSMLWAVNHZKBY-UHFFFAOYSA-N
XLogP3.59
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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] 4-phenylbenzoate
CID 19294123
[[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 2876644
[(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate
CID 5349014
(2-amino-2-oxoethyl) 2-(4-methylbenzoyl)benzoate
CID 2370634
[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate
CID 8795625
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate
CID 19294020
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate
CID 19294106
[(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
[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-ethylsulfanylbenzoate
CID 8795841
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxylate
CID 19293926
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate
CID 19293958

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate?
The IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate (CID 19294119) is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate.
What is the SMILES notation for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate?
The canonical SMILES for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate is Cc1ccc(C(=O)c2ccccc2C(=O)O/N=C(\N)c2cccc(N)c2C)cc1.
What is the InChIKey of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate?
The InChIKey is SDSMLWAVNHZKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-14-10-12-16(13-11-14)21(27)18-6-3-4-7-19(18)23(28)29-26-22(25)17-8-5-9-20(24)15(17)2/h3-13H,24H2,1-2H3,(H2,25,26).
What are the key properties of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate?
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate has a molecular weight of 387.44 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate is sourced from PubChem (CID 19294119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).