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

C16H17N3O3 — CID 19290179

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate
SMILESCC1CCc2onc(C(=O)O/N=C(\N)c3ccccc3)c2C1
InChIInChI=1S/C16H17N3O3/c1-10-7-8-13-12(9-10)14(18-21-13)16(20)22-19-15(17)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H2,17,19)
InChIKeyGSJGIMRBDUIZKC-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.28
Rot. Bonds3

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

[(Z)-[amino(phenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate (PubChem CID 19290179) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate
PubChem CID19290179
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate
SMILESCC1CCc2onc(C(=O)O/N=C(\N)c3ccccc3)c2C1
InChIInChI=1S/C16H17N3O3/c1-10-7-8-13-12(9-10)14(18-21-13)16(20)22-19-15(17)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H2,17,19)
InChIKeyGSJGIMRBDUIZKC-UHFFFAOYSA-N
XLogP2.28
TPSA90.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.28
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-methyl-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

Related Compounds

(5R)-5-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 29056649
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate
CID 19294159
(5S)-N-(2-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40660400
5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254466
(5R)-5-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40651666
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
5-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254461
(5S)-5-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40660417
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 19333617
[(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 40976018
N-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 22427619

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate (CID 19290179) is [(Z)-[amino(phenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate is CC1CCc2onc(C(=O)O/N=C(\N)c3ccccc3)c2C1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate?
The InChIKey is GSJGIMRBDUIZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-10-7-8-13-12(9-10)14(18-21-13)16(20)22-19-15(17)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H2,17,19).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate?
[(Z)-[amino(phenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 2.28, 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-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate is sourced from PubChem (CID 19290179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).