4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile

C21H23N3O — CID 133455973

IUPAC4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C21H23N3O/c1-16(25)18-7-8-19(14-22)21(13-18)23-10-4-11-24-12-9-17-5-2-3-6-20(17)15-24/h2-3,5-8,13,23H,4,9-12,15H2,1H3
InChIKeyQUUOSTYAJBMWAA-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.62
Rot. Bonds6

About 4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile

4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile (PubChem CID 133455973) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile
PubChem CID133455973
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C21H23N3O/c1-16(25)18-7-8-19(14-22)21(13-18)23-10-4-11-24-12-9-17-5-2-3-6-20(17)15-24/h2-3,5-8,13,23H,4,9-12,15H2,1H3
InChIKeyQUUOSTYAJBMWAA-UHFFFAOYSA-N
XLogP3.62
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
CID 133466054
4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
CID 133455178
4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 38552982
4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide
CID 133456217
4-acetyl-2-[2-[ethyl(methyl)amino]ethylamino]benzonitrile
CID 133442887
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-3-methylsulfonylbenzamide
CID 51117630
2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile
CID 109024518
(Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide
CID 97455084
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid
CID 122030158
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile
CID 133310462

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile (CID 133455973) is 4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCCCN2CCc3ccccc3C2)c1.
What is the InChIKey of 4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile?
The InChIKey is QUUOSTYAJBMWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-16(25)18-7-8-19(14-22)21(13-18)23-10-4-11-24-12-9-17-5-2-3-6-20(17)15-24/h2-3,5-8,13,23H,4,9-12,15H2,1H3.
What are the key properties of 4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile?
4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile has a molecular weight of 333.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile is sourced from PubChem (CID 133455973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).