4-[2-(2-aminoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide

C18H14N4O — CID 138724514

IUPAC4-[2-(2-aminoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(C#Cc2cc(N)nc3ccccc23)cc1
InChIInChI=1S/C18H14N4O/c19-17-11-14(15-3-1-2-4-16(15)21-17)10-7-12-5-8-13(9-6-12)18(20)22-23/h1-6,8-9,11,23H,(H2,19,21)(H2,20,22)
InChIKeyABMTXNNENNGIKQ-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.31
Rot. Bonds1

About 4-[2-(2-aminoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide

4-[2-(2-aminoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 138724514) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is 4-[2-(2-aminoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[2-(2-aminoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
PubChem CID138724514
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC Name4-[2-(2-aminoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(C#Cc2cc(N)nc3ccccc23)cc1
InChIInChI=1S/C18H14N4O/c19-17-11-14(15-3-1-2-4-16(15)21-17)10-7-12-5-8-13(9-6-12)18(20)22-23/h1-6,8-9,11,23H,(H2,19,21)(H2,20,22)
InChIKeyABMTXNNENNGIKQ-UHFFFAOYSA-N
XLogP2.31
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-aminoquinolin-4-yl)ethynyl]benzamide
CID 134276816
4-[[(2-aminoquinolin-4-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 154039588
4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 118687647
3-[2-[2-amino-6-(2-methoxyethoxy)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide
CID 134276827
4-[5-(2-aminoquinolin-4-yl)-1,3-oxazol-2-yl]-N'-hydroxybenzenecarboximidamide
CID 137305799
2-(2-aminoquinolin-4-yl)-N'-hydroxy-1,3-benzoxazole-6-carboximidamide
CID 148767830
N'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide
CID 123501344
N'-hydroxybenzenecarboximidamide
CID 142861747
N'-hydroxybenzenecarboximidamide;pentahydrate
CID 174367022
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol
CID 161267017
N'-hydroxy-4-quinazolin-4-ylsulfanylbenzenecarboximidamide
CID 60894211
3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 149032687

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[2-(2-aminoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide (CID 138724514) is 4-[2-(2-aminoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[2-(2-aminoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[2-(2-aminoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1ccc(C#Cc2cc(N)nc3ccccc23)cc1.
What is the InChIKey of 4-[2-(2-aminoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is ABMTXNNENNGIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O/c19-17-11-14(15-3-1-2-4-16(15)21-17)10-7-12-5-8-13(9-6-12)18(20)22-23/h1-6,8-9,11,23H,(H2,19,21)(H2,20,22).
What are the key properties of 4-[2-(2-aminoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide?
4-[2-(2-aminoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 302.34 g/mol, XLogP of 2.31, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 138724514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).