2-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-2,4-diamine

C11H11N5O — CID 79893532

IUPAC2-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-2,4-diamine
SMILESNc1cccc2oc(NCc3ncc[nH]3)nc12
InChIInChI=1S/C11H11N5O/c12-7-2-1-3-8-10(7)16-11(17-8)15-6-9-13-4-5-14-9/h1-5H,6,12H2,(H,13,14)(H,15,16)
InChIKeyCXGHMDCJEBFZPC-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.75
Rot. Bonds3

About 2-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-2,4-diamine

2-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-2,4-diamine (PubChem CID 79893532) has the molecular formula C11H11N5O and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-2,4-diamine
PubChem CID79893532
Molecular FormulaC11H11N5O
Molecular Weight229.24 g/mol
Exact Mass229.10
IUPAC Name2-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-2,4-diamine
SMILESNc1cccc2oc(NCc3ncc[nH]3)nc12
InChIInChI=1S/C11H11N5O/c12-7-2-1-3-8-10(7)16-11(17-8)15-6-9-13-4-5-14-9/h1-5H,6,12H2,(H,13,14)(H,15,16)
InChIKeyCXGHMDCJEBFZPC-UHFFFAOYSA-N
XLogP1.75
TPSA92.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-2,4-diamine 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 2-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-2,4-diamine (CID 79893532) is 2-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-2,4-diamine is Nc1cccc2oc(NCc3ncc[nH]3)nc12.
What is the InChIKey of 2-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is CXGHMDCJEBFZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O/c12-7-2-1-3-8-10(7)16-11(17-8)15-6-9-13-4-5-14-9/h1-5H,6,12H2,(H,13,14)(H,15,16).
What are the key properties of 2-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-2,4-diamine?
2-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 229.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79893532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).