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

C17H16Cl3N5O — CID 16659034

IUPAC3-[5-(4-carbamimidoylphenyl)-1,2-oxazol-3-yl]-4-chlorobenzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(-c2cc(-c3cc(/C(N)=N/[H])ccc3Cl)no2)cc1
InChIInChI=1S/C17H14ClN5O.2ClH/c18-13-6-5-11(17(21)22)7-12(13)14-8-15(24-23-14)9-1-3-10(4-2-9)16(19)20;;/h1-8H,(H3,19,20)(H3,21,22);2*1H
InChIKeyVBZDHWGYTBSURW-UHFFFAOYSA-N
MW412.71 g/mol
LogP4.07
Rot. Bonds4

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

3-[5-(4-carbamimidoylphenyl)-1,2-oxazol-3-yl]-4-chlorobenzenecarboximidamide;dihydrochloride (PubChem CID 16659034) has the molecular formula C17H16Cl3N5O and a molecular weight of 412.71 g/mol. Its IUPAC name is 3-[5-(4-carbamimidoylphenyl)-1,2-oxazol-3-yl]-4-chlorobenzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name3-[5-(4-carbamimidoylphenyl)-1,2-oxazol-3-yl]-4-chlorobenzenecarboximidamide;dihydrochloride
PubChem CID16659034
Molecular FormulaC17H16Cl3N5O
Molecular Weight412.71 g/mol
Exact Mass411.04
IUPAC Name3-[5-(4-carbamimidoylphenyl)-1,2-oxazol-3-yl]-4-chlorobenzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(-c2cc(-c3cc(/C(N)=N/[H])ccc3Cl)no2)cc1
InChIInChI=1S/C17H14ClN5O.2ClH/c18-13-6-5-11(17(21)22)7-12(13)14-8-15(24-23-14)9-1-3-10(4-2-9)16(19)20;;/h1-8H,(H3,19,20)(H3,21,22);2*1H
InChIKeyVBZDHWGYTBSURW-UHFFFAOYSA-N
XLogP4.07
TPSA125.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.71
LogP ≤ 54.07
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-(p-Chlorophenyl)-5-phenylisoxazole
CID 279128
3-(2-Chlorophenyl)-5-methyl-4-phenyl-1,2-oxazole
CID 57780773
3,5-Bis(4-amidinophenyl)isoxazole
CID 439104
3-[3-(4-Carbamimidoylphenyl)isoxazol-5-yl]benzamidine
CID 9966266
3-[5-(4-Carbamimidoylphenyl)isoxazol-3-yl]benzamidine
CID 11483558
3-[5-(3-Carbamimidoylphenyl)isoxazol-3-yl]benzamidine
CID 11990691
4-[5-(3-Carbamimidoylphenyl)-1,2-oxazol-3-yl]-3-chlorobenzenecarboximidamide
CID 11990712
N'-propan-2-yl-3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1,2-oxazol-5-yl]benzenecarboximidamide
CID 11990716
4-[3-(3-Carbamimidoylphenyl)-1,2-oxazol-5-yl]-3-chlorobenzenecarboximidamide
CID 11990736
4-[3-(3-Carbamimidoylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzenecarboximidamide
CID 11990737
N'-propan-2-yl-3-[5-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1,2-oxazol-3-yl]benzenecarboximidamide
CID 11990739
4-[5-(4-Carbamimidoylphenyl)-1,2-oxazol-3-yl]-3-chlorobenzenecarboximidamide
CID 11990762

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-carbamimidoylphenyl)-1,2-oxazol-3-yl]-4-chlorobenzenecarboximidamide;dihydrochloride?
The IUPAC name of 3-[5-(4-carbamimidoylphenyl)-1,2-oxazol-3-yl]-4-chlorobenzenecarboximidamide;dihydrochloride (CID 16659034) is 3-[5-(4-carbamimidoylphenyl)-1,2-oxazol-3-yl]-4-chlorobenzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 3-[5-(4-carbamimidoylphenyl)-1,2-oxazol-3-yl]-4-chlorobenzenecarboximidamide;dihydrochloride?
The canonical SMILES for 3-[5-(4-carbamimidoylphenyl)-1,2-oxazol-3-yl]-4-chlorobenzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(-c2cc(-c3cc(/C(N)=N/[H])ccc3Cl)no2)cc1.
What is the InChIKey of 3-[5-(4-carbamimidoylphenyl)-1,2-oxazol-3-yl]-4-chlorobenzenecarboximidamide;dihydrochloride?
The InChIKey is VBZDHWGYTBSURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O.2ClH/c18-13-6-5-11(17(21)22)7-12(13)14-8-15(24-23-14)9-1-3-10(4-2-9)16(19)20;;/h1-8H,(H3,19,20)(H3,21,22);2*1H.
What are the key properties of 3-[5-(4-carbamimidoylphenyl)-1,2-oxazol-3-yl]-4-chlorobenzenecarboximidamide;dihydrochloride?
3-[5-(4-carbamimidoylphenyl)-1,2-oxazol-3-yl]-4-chlorobenzenecarboximidamide;dihydrochloride has a molecular weight of 412.71 g/mol, XLogP of 4.07, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-carbamimidoylphenyl)-1,2-oxazol-3-yl]-4-chlorobenzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 16659034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).