4-[5-(3-carbamimidoylphenyl)-1,2-oxazol-3-yl]-3-chlorobenzenecarboximidamide

C17H14ClN5O — CID 11990712

IUPAC4-[5-(3-carbamimidoylphenyl)-1,2-oxazol-3-yl]-3-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2cc(-c3ccc(/C(N)=N/[H])cc3Cl)no2)c1
InChIInChI=1S/C17H14ClN5O/c18-13-7-11(17(21)22)4-5-12(13)14-8-15(24-23-14)9-2-1-3-10(6-9)16(19)20/h1-8H,(H3,19,20)(H3,21,22)
InChIKeyCCRIULTXTQCNIY-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.23
Rot. Bonds4

About 4-[5-(3-carbamimidoylphenyl)-1,2-oxazol-3-yl]-3-chlorobenzenecarboximidamide

4-[5-(3-carbamimidoylphenyl)-1,2-oxazol-3-yl]-3-chlorobenzenecarboximidamide (PubChem CID 11990712) has the molecular formula C17H14ClN5O and a molecular weight of 339.79 g/mol. Its IUPAC name is 4-[5-(3-carbamimidoylphenyl)-1,2-oxazol-3-yl]-3-chlorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[5-(3-carbamimidoylphenyl)-1,2-oxazol-3-yl]-3-chlorobenzenecarboximidamide
PubChem CID11990712
Molecular FormulaC17H14ClN5O
Molecular Weight339.79 g/mol
Exact Mass339.09
IUPAC Name4-[5-(3-carbamimidoylphenyl)-1,2-oxazol-3-yl]-3-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2cc(-c3ccc(/C(N)=N/[H])cc3Cl)no2)c1
InChIInChI=1S/C17H14ClN5O/c18-13-7-11(17(21)22)4-5-12(13)14-8-15(24-23-14)9-2-1-3-10(6-9)16(19)20/h1-8H,(H3,19,20)(H3,21,22)
InChIKeyCCRIULTXTQCNIY-UHFFFAOYSA-N
XLogP3.23
TPSA125.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-carbamimidoylphenyl)-1,2-oxazol-3-yl]-3-chlorobenzenecarboximidamide?
The IUPAC name of 4-[5-(3-carbamimidoylphenyl)-1,2-oxazol-3-yl]-3-chlorobenzenecarboximidamide (CID 11990712) is 4-[5-(3-carbamimidoylphenyl)-1,2-oxazol-3-yl]-3-chlorobenzenecarboximidamide.
What is the SMILES notation for 4-[5-(3-carbamimidoylphenyl)-1,2-oxazol-3-yl]-3-chlorobenzenecarboximidamide?
The canonical SMILES for 4-[5-(3-carbamimidoylphenyl)-1,2-oxazol-3-yl]-3-chlorobenzenecarboximidamide is [H]/N=C(\N)c1cccc(-c2cc(-c3ccc(/C(N)=N/[H])cc3Cl)no2)c1.
What is the InChIKey of 4-[5-(3-carbamimidoylphenyl)-1,2-oxazol-3-yl]-3-chlorobenzenecarboximidamide?
The InChIKey is CCRIULTXTQCNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O/c18-13-7-11(17(21)22)4-5-12(13)14-8-15(24-23-14)9-2-1-3-10(6-9)16(19)20/h1-8H,(H3,19,20)(H3,21,22).
What are the key properties of 4-[5-(3-carbamimidoylphenyl)-1,2-oxazol-3-yl]-3-chlorobenzenecarboximidamide?
4-[5-(3-carbamimidoylphenyl)-1,2-oxazol-3-yl]-3-chlorobenzenecarboximidamide has a molecular weight of 339.79 g/mol, XLogP of 3.23, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-carbamimidoylphenyl)-1,2-oxazol-3-yl]-3-chlorobenzenecarboximidamide is sourced from PubChem (CID 11990712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).