[[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate

C16H16N2O2 — CID 2952842

IUPAC[[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)ON=C(N)c2ccccc2)c1
InChIInChI=1S/C16H16N2O2/c1-11-8-9-12(2)14(10-11)16(19)20-18-15(17)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,17,18)
InChIKeyBAPQOXTUNCXSNO-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.78
Rot. Bonds3

About [[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate

[[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate (PubChem CID 2952842) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is [[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate
PubChem CID2952842
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name[[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)ON=C(N)c2ccccc2)c1
InChIInChI=1S/C16H16N2O2/c1-11-8-9-12(2)14(10-11)16(19)20-18-15(17)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,17,18)
InChIKeyBAPQOXTUNCXSNO-UHFFFAOYSA-N
XLogP2.78
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze [[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2,5-dimethylbenzoate
CID 17380525
[(Z)-[amino-(3-methylphenyl)methylidene]amino] benzoate
CID 5348857
benzoyl 2,5-dimethylbenzoate
CID 87941827
[[amino-(4-iodophenyl)methylidene]amino] 2,4-dimethylbenzoate
CID 2978228
nitroso 2,5-dimethylbenzoate
CID 175399120
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate
CID 5349014
[[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate
CID 2890192
[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate
CID 8795625
[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19289947
[[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate
CID 2952849
[(Z)-[amino(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19289965

Frequently Asked Questions

What is the IUPAC name of [[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate?
The IUPAC name of [[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate (CID 2952842) is [[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate.
What is the SMILES notation for [[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate?
The canonical SMILES for [[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)ON=C(N)c2ccccc2)c1.
What is the InChIKey of [[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate?
The InChIKey is BAPQOXTUNCXSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-11-8-9-12(2)14(10-11)16(19)20-18-15(17)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,17,18).
What are the key properties of [[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate?
[[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate has a molecular weight of 268.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate is sourced from PubChem (CID 2952842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).