3-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]benzenecarboximidamide

C17H15N5O — CID 11990691

IUPAC3-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2cc(-c3cccc(/C(N)=N/[H])c3)on2)c1
InChIInChI=1S/C17H15N5O/c18-16(19)12-5-1-3-10(7-12)14-9-15(23-22-14)11-4-2-6-13(8-11)17(20)21/h1-9H,(H3,18,19)(H3,20,21)
InChIKeyUHJYIWYKTCFGJU-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.58
Rot. Bonds4

About 3-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]benzenecarboximidamide

3-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]benzenecarboximidamide (PubChem CID 11990691) has the molecular formula C17H15N5O and a molecular weight of 305.34 g/mol. Its IUPAC name is 3-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]benzenecarboximidamide
PubChem CID11990691
Molecular FormulaC17H15N5O
Molecular Weight305.34 g/mol
Exact Mass305.13
IUPAC Name3-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2cc(-c3cccc(/C(N)=N/[H])c3)on2)c1
InChIInChI=1S/C17H15N5O/c18-16(19)12-5-1-3-10(7-12)14-9-15(23-22-14)11-4-2-6-13(8-11)17(20)21/h1-9H,(H3,18,19)(H3,20,21)
InChIKeyUHJYIWYKTCFGJU-UHFFFAOYSA-N
XLogP2.58
TPSA125.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,5-Diphenylisoxazole
CID 137292
3-Methyl-5-phenylisoxazole
CID 136804
5-Methyl-3,4-diphenyl-isoxazole
CID 9991673
3-(p-Chlorophenyl)-5-phenylisoxazole
CID 279128
5-Methyl-3-phenyl-1,2-oxazole
CID 136803
3,4-Diphenyl-5-ethylisoxazole
CID 10377376
Isoxazole, 5-(4-methylphenyl)-3-phenyl-
CID 296680
5-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2-oxazole
CID 11990715
Phenyl(5-phenyl-1,2-oxazol-3-yl)methanone
CID 346489
3,5-Bis(4-amidinophenyl)isoxazole
CID 439104
3-Benzyl-5-phenylisoxazole
CID 849566
3-[3-(4-Carbamimidoylphenyl)isoxazol-5-yl]benzamidine
CID 9966266

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]benzenecarboximidamide?
The IUPAC name of 3-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]benzenecarboximidamide (CID 11990691) is 3-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]benzenecarboximidamide?
The canonical SMILES for 3-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(-c2cc(-c3cccc(/C(N)=N/[H])c3)on2)c1.
What is the InChIKey of 3-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]benzenecarboximidamide?
The InChIKey is UHJYIWYKTCFGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O/c18-16(19)12-5-1-3-10(7-12)14-9-15(23-22-14)11-4-2-6-13(8-11)17(20)21/h1-9H,(H3,18,19)(H3,20,21).
What are the key properties of 3-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]benzenecarboximidamide?
3-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]benzenecarboximidamide has a molecular weight of 305.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]benzenecarboximidamide is sourced from PubChem (CID 11990691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).