4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile

C18H17N3O — CID 25345774

IUPAC4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H17N3O/c19-11-14-5-7-17(8-6-14)20-12-18(22)21-10-9-15-3-1-2-4-16(15)13-21/h1-8,20H,9-10,12-13H2
InChIKeyDJLGRNYYMQXNPG-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.56
Rot. Bonds3

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

4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile (PubChem CID 25345774) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
PubChem CID25345774
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H17N3O/c19-11-14-5-7-17(8-6-14)20-12-18(22)21-10-9-15-3-1-2-4-16(15)13-21/h1-8,20H,9-10,12-13H2
InChIKeyDJLGRNYYMQXNPG-UHFFFAOYSA-N
XLogP2.56
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile
CID 62404386
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile
CID 51168790
4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 60895306
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2592617
3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
CID 109005500
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile
CID 109004969
2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile
CID 109024518
N-[(4-cyanophenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946458
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
3-cyano-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzamide
CID 110371006
4-[[2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]-2-oxoethyl]amino]benzonitrile
CID 46212983

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile?
The IUPAC name of 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile (CID 25345774) is 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile?
The canonical SMILES for 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile is N#Cc1ccc(NCC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile?
The InChIKey is DJLGRNYYMQXNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c19-11-14-5-7-17(8-6-14)20-12-18(22)21-10-9-15-3-1-2-4-16(15)13-21/h1-8,20H,9-10,12-13H2.
What are the key properties of 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile?
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile has a molecular weight of 291.35 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile is sourced from PubChem (CID 25345774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).