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

C17H17Cl4N5O — CID 90664503

IUPAC3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-chlorobenzenecarboximidamide;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1ccc(-c2cc(-c3cc(/C(N)=N/[H])ccc3Cl)on2)cc1
InChIInChI=1S/C17H14ClN5O.3ClH/c18-13-6-5-11(17(21)22)7-12(13)15-8-14(23-24-15)9-1-3-10(4-2-9)16(19)20;;;/h1-8H,(H3,19,20)(H3,21,22);3*1H
InChIKeyWHDVLJLFGDKYRZ-UHFFFAOYSA-N
MW449.17 g/mol
LogP4.50
Rot. Bonds4

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

3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-chlorobenzenecarboximidamide;trihydrochloride (PubChem CID 90664503) has the molecular formula C17H17Cl4N5O and a molecular weight of 449.17 g/mol. Its IUPAC name is 3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-chlorobenzenecarboximidamide;trihydrochloride.

Molecular Properties

Compound Name3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-chlorobenzenecarboximidamide;trihydrochloride
PubChem CID90664503
Molecular FormulaC17H17Cl4N5O
Molecular Weight449.17 g/mol
Exact Mass447.02
IUPAC Name3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-chlorobenzenecarboximidamide;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1ccc(-c2cc(-c3cc(/C(N)=N/[H])ccc3Cl)on2)cc1
InChIInChI=1S/C17H14ClN5O.3ClH/c18-13-6-5-11(17(21)22)7-12(13)15-8-14(23-24-15)9-1-3-10(4-2-9)16(19)20;;;/h1-8H,(H3,19,20)(H3,21,22);3*1H
InChIKeyWHDVLJLFGDKYRZ-UHFFFAOYSA-N
XLogP4.50
TPSA125.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.17
LogP ≤ 54.50
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-(4-carbamimidoylphenyl)-1,2-oxazol-3-yl]-4-chlorobenzenecarboximidamide;dihydrochloride
CID 16659034
4-(5-phenyl-1,2-oxazol-3-yl)benzenecarboximidamide;hydrochloride
CID 16658981
4-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzenecarboximidamide
CID 11990764
5-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide
CID 73058277
2-[5-(4-carbamimidoylphenyl)-1,2-oxazol-3-yl]pyridine-4-carboximidamide
CID 73057705
5-[5-(3-carbamimidoylphenyl)-1,2-oxazol-3-yl]pyridine-3-carboximidamide
CID 73058281
5-[3-(6-carbamimidoyl-3-pyridinyl)-1,2-oxazol-5-yl]pyridine-2-carboximidamide;dihydrochloride
CID 90665246
[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl] propanoate;hydrochloride
CID 70209075
6-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide;dihydrochloride
CID 90664748
4-(1,2-oxazol-5-yl)benzenecarboximidamide
CID 142630673
4-(4,5-dibromothiophen-2-yl)benzenecarboximidamide;hydrochloride
CID 42614722
3-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide;dihydrochloride
CID 11153113

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-chlorobenzenecarboximidamide;trihydrochloride?
The IUPAC name of 3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-chlorobenzenecarboximidamide;trihydrochloride (CID 90664503) is 3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-chlorobenzenecarboximidamide;trihydrochloride.
What is the SMILES notation for 3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-chlorobenzenecarboximidamide;trihydrochloride?
The canonical SMILES for 3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-chlorobenzenecarboximidamide;trihydrochloride is Cl.Cl.Cl.[H]/N=C(\N)c1ccc(-c2cc(-c3cc(/C(N)=N/[H])ccc3Cl)on2)cc1.
What is the InChIKey of 3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-chlorobenzenecarboximidamide;trihydrochloride?
The InChIKey is WHDVLJLFGDKYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O.3ClH/c18-13-6-5-11(17(21)22)7-12(13)15-8-14(23-24-15)9-1-3-10(4-2-9)16(19)20;;;/h1-8H,(H3,19,20)(H3,21,22);3*1H.
What are the key properties of 3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-chlorobenzenecarboximidamide;trihydrochloride?
3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-chlorobenzenecarboximidamide;trihydrochloride has a molecular weight of 449.17 g/mol, XLogP of 4.50, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-chlorobenzenecarboximidamide;trihydrochloride is sourced from PubChem (CID 90664503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).