[(Z)-[amino(phenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate

C19H23N3O3 — CID 19290178

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate
SMILESCC(C)(C)C1CCc2onc(C(=O)O/N=C(\N)c3ccccc3)c2C1
InChIInChI=1S/C19H23N3O3/c1-19(2,3)13-9-10-15-14(11-13)16(21-24-15)18(23)25-22-17(20)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,20,22)
InChIKeyHGKFGBCFPKCNIT-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.30
Rot. Bonds3

About [(Z)-[amino(phenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate

[(Z)-[amino(phenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate (PubChem CID 19290178) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate
PubChem CID19290178
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate
SMILESCC(C)(C)C1CCc2onc(C(=O)O/N=C(\N)c3ccccc3)c2C1
InChIInChI=1S/C19H23N3O3/c1-19(2,3)13-9-10-15-14(11-13)16(21-24-15)18(23)25-22-17(20)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,20,22)
InChIKeyHGKFGBCFPKCNIT-UHFFFAOYSA-N
XLogP3.30
TPSA90.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(Z)-[amino(phenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate (CID 19290178) is [(Z)-[amino(phenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate is CC(C)(C)C1CCc2onc(C(=O)O/N=C(\N)c3ccccc3)c2C1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate?
The InChIKey is HGKFGBCFPKCNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-19(2,3)13-9-10-15-14(11-13)16(21-24-15)18(23)25-22-17(20)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,20,22).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate?
[(Z)-[amino(phenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(phenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate is sourced from PubChem (CID 19290178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).