[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl] propanoate;hydrochloride

C13H14ClN3O3 — CID 70209075

IUPAC[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl] propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2cc(OC(=O)CC)on2)cc1
InChIInChI=1S/C13H13N3O3.ClH/c1-2-11(17)18-12-7-10(16-19-12)8-3-5-9(6-4-8)13(14)15;/h3-7H,2H2,1H3,(H3,14,15);1H
InChIKeyXRYQJHBRGBQXCC-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.36
Rot. Bonds4

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

[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl] propanoate;hydrochloride (PubChem CID 70209075) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is [3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl] propanoate;hydrochloride.

Molecular Properties

Compound Name[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl] propanoate;hydrochloride
PubChem CID70209075
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl] propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2cc(OC(=O)CC)on2)cc1
InChIInChI=1S/C13H13N3O3.ClH/c1-2-11(17)18-12-7-10(16-19-12)8-3-5-9(6-4-8)13(14)15;/h3-7H,2H2,1H3,(H3,14,15);1H
InChIKeyXRYQJHBRGBQXCC-UHFFFAOYSA-N
XLogP2.36
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(5-phenyl-1,2-oxazol-3-yl)benzenecarboximidamide;hydrochloride
CID 16658981
5-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide
CID 73058277
3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-chlorobenzenecarboximidamide;trihydrochloride
CID 90664503
4-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzenecarboximidamide
CID 11990764
3-[5-(4-carbamimidoylphenyl)-1,2-oxazol-3-yl]-4-chlorobenzenecarboximidamide;dihydrochloride
CID 16659034
benzenecarboximidamide;propanoic acid
CID 159833627
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
2-[5-(4-carbamimidoylphenyl)-1,2-oxazol-3-yl]pyridine-4-carboximidamide
CID 73057705
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate
CID 19419543
4-(1-ethyl-2-methylimidazol-4-yl)benzenecarboximidamide
CID 90124246
5-[3-(6-carbamimidoyl-3-pyridinyl)-1,2-oxazol-5-yl]pyridine-2-carboximidamide;dihydrochloride
CID 90665246

Frequently Asked Questions

What is the IUPAC name of [3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl] propanoate;hydrochloride?
The IUPAC name of [3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl] propanoate;hydrochloride (CID 70209075) is [3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl] propanoate;hydrochloride.
What is the SMILES notation for [3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl] propanoate;hydrochloride?
The canonical SMILES for [3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl] propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2cc(OC(=O)CC)on2)cc1.
What is the InChIKey of [3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl] propanoate;hydrochloride?
The InChIKey is XRYQJHBRGBQXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3.ClH/c1-2-11(17)18-12-7-10(16-19-12)8-3-5-9(6-4-8)13(14)15;/h3-7H,2H2,1H3,(H3,14,15);1H.
What are the key properties of [3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl] propanoate;hydrochloride?
[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl] propanoate;hydrochloride has a molecular weight of 295.73 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl] propanoate;hydrochloride is sourced from PubChem (CID 70209075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).