3-[2-[2-amino-6-(2-methoxyethoxy)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide

C21H20N4O3 — CID 134276827

IUPAC3-[2-[2-amino-6-(2-methoxyethoxy)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide
SMILESCOCCOc1ccc2nc(N)cc(C#Cc3cccc(/C(N)=N/O)c3)c2c1
InChIInChI=1S/C21H20N4O3/c1-27-9-10-28-17-7-8-19-18(13-17)15(12-20(22)24-19)6-5-14-3-2-4-16(11-14)21(23)25-26/h2-4,7-8,11-13,26H,9-10H2,1H3,(H2,22,24)(H2,23,25)
InChIKeyIJDCLMAADQRAAN-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.34
Rot. Bonds5

About 3-[2-[2-amino-6-(2-methoxyethoxy)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide

3-[2-[2-amino-6-(2-methoxyethoxy)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 134276827) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-[2-[2-amino-6-(2-methoxyethoxy)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[2-[2-amino-6-(2-methoxyethoxy)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide
PubChem CID134276827
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name3-[2-[2-amino-6-(2-methoxyethoxy)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide
SMILESCOCCOc1ccc2nc(N)cc(C#Cc3cccc(/C(N)=N/O)c3)c2c1
InChIInChI=1S/C21H20N4O3/c1-27-9-10-28-17-7-8-19-18(13-17)15(12-20(22)24-19)6-5-14-3-2-4-16(11-14)21(23)25-26/h2-4,7-8,11-13,26H,9-10H2,1H3,(H2,22,24)(H2,23,25)
InChIKeyIJDCLMAADQRAAN-UHFFFAOYSA-N
XLogP2.34
TPSA115.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2-aminoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 138724514
N'-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzenecarboximidamide
CID 61301378
N'-hydroxy-3-prop-1-ynylbenzenecarboximidamide
CID 174011706
3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 149032687
N'-hydroxy-4-(3-methoxypropoxy)benzenecarboximidamide
CID 76883900
N'-hydroxy-3-methoxy-4-(2-methoxyethoxy)benzenecarboximidamide
CID 24691682
3-(3,3-dimethylbutoxy)-N'-hydroxybenzenecarboximidamide
CID 109374361
3-bromo-N'-hydroxy-4-(2-methoxyethoxy)benzenecarboximidamide
CID 82800243
3-decoxy-N'-hydroxybenzenecarboximidamide
CID 76997791
3-[2-(1-amino-6-pyridin-4-ylisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 134276671
4,11-bis(2-methoxyethoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
CID 102495295
3-[2-[1-amino-6-(5-methylpyrazin-2-yl)isoquinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide
CID 134276672

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-6-(2-methoxyethoxy)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[2-[2-amino-6-(2-methoxyethoxy)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide (CID 134276827) is 3-[2-[2-amino-6-(2-methoxyethoxy)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[2-[2-amino-6-(2-methoxyethoxy)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[2-[2-amino-6-(2-methoxyethoxy)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide is COCCOc1ccc2nc(N)cc(C#Cc3cccc(/C(N)=N/O)c3)c2c1.
What is the InChIKey of 3-[2-[2-amino-6-(2-methoxyethoxy)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is IJDCLMAADQRAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-27-9-10-28-17-7-8-19-18(13-17)15(12-20(22)24-19)6-5-14-3-2-4-16(11-14)21(23)25-26/h2-4,7-8,11-13,26H,9-10H2,1H3,(H2,22,24)(H2,23,25).
What are the key properties of 3-[2-[2-amino-6-(2-methoxyethoxy)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide?
3-[2-[2-amino-6-(2-methoxyethoxy)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 376.42 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-amino-6-(2-methoxyethoxy)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 134276827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).