4-[2-(2-aminoquinolin-4-yl)ethynyl]benzamide

C18H13N3O — CID 134276816

IUPAC4-[2-(2-aminoquinolin-4-yl)ethynyl]benzamide
SMILESNC(=O)c1ccc(C#Cc2cc(N)nc3ccccc23)cc1
InChIInChI=1S/C18H13N3O/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/h1-6,8-9,11H,(H2,19,21)(H2,20,22)
InChIKeyVWRVPSSLKMDTSQ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.32
Rot. Bonds1

About 4-[2-(2-aminoquinolin-4-yl)ethynyl]benzamide

4-[2-(2-aminoquinolin-4-yl)ethynyl]benzamide (PubChem CID 134276816) has the molecular formula C18H13N3O and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[2-(2-aminoquinolin-4-yl)ethynyl]benzamide.

Molecular Properties

Compound Name4-[2-(2-aminoquinolin-4-yl)ethynyl]benzamide
PubChem CID134276816
Molecular FormulaC18H13N3O
Molecular Weight287.32 g/mol
Exact Mass287.11
IUPAC Name4-[2-(2-aminoquinolin-4-yl)ethynyl]benzamide
SMILESNC(=O)c1ccc(C#Cc2cc(N)nc3ccccc23)cc1
InChIInChI=1S/C18H13N3O/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/h1-6,8-9,11H,(H2,19,21)(H2,20,22)
InChIKeyVWRVPSSLKMDTSQ-UHFFFAOYSA-N
XLogP2.32
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-aminoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 138724514
4-(2-phenylethynyl)benzamide
CID 23130608
3-(2-phenylethynyl)-2H-indazole-5-carboxamide
CID 22479958
benzene-1,4-dicarboxamide;2-phenyl-1H-benzimidazole
CID 67481934
4-[(2-chloroquinazolin-4-yl)amino]benzamide
CID 22692750
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide
CID 22110606
4-(1H-benzimidazol-2-yl)benzamide
CID 56736972
4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid
CID 134960614
4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid
CID 90005585
benzamide;hydron
CID 68819060
CID 67738089
CID 67738089

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoquinolin-4-yl)ethynyl]benzamide?
The IUPAC name of 4-[2-(2-aminoquinolin-4-yl)ethynyl]benzamide (CID 134276816) is 4-[2-(2-aminoquinolin-4-yl)ethynyl]benzamide.
What is the SMILES notation for 4-[2-(2-aminoquinolin-4-yl)ethynyl]benzamide?
The canonical SMILES for 4-[2-(2-aminoquinolin-4-yl)ethynyl]benzamide is NC(=O)c1ccc(C#Cc2cc(N)nc3ccccc23)cc1.
What is the InChIKey of 4-[2-(2-aminoquinolin-4-yl)ethynyl]benzamide?
The InChIKey is VWRVPSSLKMDTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O/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/h1-6,8-9,11H,(H2,19,21)(H2,20,22).
What are the key properties of 4-[2-(2-aminoquinolin-4-yl)ethynyl]benzamide?
4-[2-(2-aminoquinolin-4-yl)ethynyl]benzamide has a molecular weight of 287.32 g/mol, XLogP of 2.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoquinolin-4-yl)ethynyl]benzamide is sourced from PubChem (CID 134276816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).