2-(2-aminoquinolin-4-yl)-N'-hydroxy-1,3-benzoxazole-6-carboximidamide

C17H13N5O2 — CID 148767830

IUPAC2-(2-aminoquinolin-4-yl)-N'-hydroxy-1,3-benzoxazole-6-carboximidamide
SMILESNC(=NO)c1ccc2nc(-c3cc(N)nc4ccccc34)oc2c1
InChIInChI=1S/C17H13N5O2/c18-15-8-11(10-3-1-2-4-12(10)20-15)17-21-13-6-5-9(16(19)22-23)7-14(13)24-17/h1-8,23H,(H2,18,20)(H2,19,22)
InChIKeyOHUUFDYHFHZUNQ-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.72
Rot. Bonds2

About 2-(2-aminoquinolin-4-yl)-N'-hydroxy-1,3-benzoxazole-6-carboximidamide

2-(2-aminoquinolin-4-yl)-N'-hydroxy-1,3-benzoxazole-6-carboximidamide (PubChem CID 148767830) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-(2-aminoquinolin-4-yl)-N'-hydroxy-1,3-benzoxazole-6-carboximidamide.

Molecular Properties

Compound Name2-(2-aminoquinolin-4-yl)-N'-hydroxy-1,3-benzoxazole-6-carboximidamide
PubChem CID148767830
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC Name2-(2-aminoquinolin-4-yl)-N'-hydroxy-1,3-benzoxazole-6-carboximidamide
SMILESNC(=NO)c1ccc2nc(-c3cc(N)nc4ccccc34)oc2c1
InChIInChI=1S/C17H13N5O2/c18-15-8-11(10-3-1-2-4-12(10)20-15)17-21-13-6-5-9(16(19)22-23)7-14(13)24-17/h1-8,23H,(H2,18,20)(H2,19,22)
InChIKeyOHUUFDYHFHZUNQ-UHFFFAOYSA-N
XLogP2.72
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-(2-aminoquinolin-4-yl)-1,3-oxazol-2-yl]-N'-hydroxybenzenecarboximidamide
CID 137305799
4-[2-(2-aminoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 138724514
4-[[(2-aminoquinolin-4-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 154039588
2-(2-methylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357419
3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76979454
N-[amino(phenyl)methylidene]-2-(1,3-benzoxazol-2-yl)-N'-benzylnaphthalene-1-carboximidamide
CID 166656801
2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 82363794
2-(3-amino-7-methyl-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid
CID 177195263
bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc
CID 153426801
2-(2-methylphenyl)-1,3-benzoxazol-6-amine
CID 6457922
2-(4-bromo-2-chlorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357412
3,6-bis(1,3-benzoxazol-2-yl)dibenzofuran-2-ol
CID 135841605

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoquinolin-4-yl)-N'-hydroxy-1,3-benzoxazole-6-carboximidamide?
The IUPAC name of 2-(2-aminoquinolin-4-yl)-N'-hydroxy-1,3-benzoxazole-6-carboximidamide (CID 148767830) is 2-(2-aminoquinolin-4-yl)-N'-hydroxy-1,3-benzoxazole-6-carboximidamide.
What is the SMILES notation for 2-(2-aminoquinolin-4-yl)-N'-hydroxy-1,3-benzoxazole-6-carboximidamide?
The canonical SMILES for 2-(2-aminoquinolin-4-yl)-N'-hydroxy-1,3-benzoxazole-6-carboximidamide is NC(=NO)c1ccc2nc(-c3cc(N)nc4ccccc34)oc2c1.
What is the InChIKey of 2-(2-aminoquinolin-4-yl)-N'-hydroxy-1,3-benzoxazole-6-carboximidamide?
The InChIKey is OHUUFDYHFHZUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2/c18-15-8-11(10-3-1-2-4-12(10)20-15)17-21-13-6-5-9(16(19)22-23)7-14(13)24-17/h1-8,23H,(H2,18,20)(H2,19,22).
What are the key properties of 2-(2-aminoquinolin-4-yl)-N'-hydroxy-1,3-benzoxazole-6-carboximidamide?
2-(2-aminoquinolin-4-yl)-N'-hydroxy-1,3-benzoxazole-6-carboximidamide has a molecular weight of 319.32 g/mol, XLogP of 2.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoquinolin-4-yl)-N'-hydroxy-1,3-benzoxazole-6-carboximidamide is sourced from PubChem (CID 148767830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).