[(Z)-[amino(phenyl)methylidene]amino] 4-tert-butylbenzoate

C18H20N2O2 — CID 6243882

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)O/N=C(\N)c2ccccc2)cc1
InChIInChI=1S/C18H20N2O2/c1-18(2,3)15-11-9-14(10-12-15)17(21)22-20-16(19)13-7-5-4-6-8-13/h4-12H,1-3H3,(H2,19,20)
InChIKeyFAADRUQBVXCIIE-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.46
Rot. Bonds3

About [(Z)-[amino(phenyl)methylidene]amino] 4-tert-butylbenzoate

[(Z)-[amino(phenyl)methylidene]amino] 4-tert-butylbenzoate (PubChem CID 6243882) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 4-tert-butylbenzoate
PubChem CID6243882
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)O/N=C(\N)c2ccccc2)cc1
InChIInChI=1S/C18H20N2O2/c1-18(2,3)15-11-9-14(10-12-15)17(21)22-20-16(19)13-7-5-4-6-8-13/h4-12H,1-3H3,(H2,19,20)
InChIKeyFAADRUQBVXCIIE-UHFFFAOYSA-N
XLogP3.46
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.46
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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 4-tert-butylbenzoate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 4-tert-butylbenzoate (CID 6243882) is [(Z)-[amino(phenyl)methylidene]amino] 4-tert-butylbenzoate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 4-tert-butylbenzoate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)O/N=C(\N)c2ccccc2)cc1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 4-tert-butylbenzoate?
The InChIKey is FAADRUQBVXCIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-18(2,3)15-11-9-14(10-12-15)17(21)22-20-16(19)13-7-5-4-6-8-13/h4-12H,1-3H3,(H2,19,20).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 4-tert-butylbenzoate?
[(Z)-[amino(phenyl)methylidene]amino] 4-tert-butylbenzoate has a molecular weight of 296.37 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(phenyl)methylidene]amino] 4-tert-butylbenzoate is sourced from PubChem (CID 6243882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).