4-[1-[(2-butyl-1-methylidene-3,4-dihydroisoquinolin-6-yl)amino]ethenyl]benzonitrile

C23H25N3 — CID 142925265

IUPAC4-[1-[(2-butyl-1-methylidene-3,4-dihydroisoquinolin-6-yl)amino]ethenyl]benzonitrile
SMILESC=C(Nc1ccc2c(c1)CCN(CCCC)C2=C)c1ccc(C#N)cc1
InChIInChI=1S/C23H25N3/c1-4-5-13-26-14-12-21-15-22(10-11-23(21)18(26)3)25-17(2)20-8-6-19(16-24)7-9-20/h6-11,15,25H,2-5,12-14H2,1H3
InChIKeyKWHOTLDITBZOJE-UHFFFAOYSA-N
MW343.47 g/mol
LogP5.27
Rot. Bonds6

About 4-[1-[(2-butyl-1-methylidene-3,4-dihydroisoquinolin-6-yl)amino]ethenyl]benzonitrile

4-[1-[(2-butyl-1-methylidene-3,4-dihydroisoquinolin-6-yl)amino]ethenyl]benzonitrile (PubChem CID 142925265) has the molecular formula C23H25N3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-[1-[(2-butyl-1-methylidene-3,4-dihydroisoquinolin-6-yl)amino]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(2-butyl-1-methylidene-3,4-dihydroisoquinolin-6-yl)amino]ethenyl]benzonitrile
PubChem CID142925265
Molecular FormulaC23H25N3
Molecular Weight343.47 g/mol
Exact Mass343.20
IUPAC Name4-[1-[(2-butyl-1-methylidene-3,4-dihydroisoquinolin-6-yl)amino]ethenyl]benzonitrile
SMILESC=C(Nc1ccc2c(c1)CCN(CCCC)C2=C)c1ccc(C#N)cc1
InChIInChI=1S/C23H25N3/c1-4-5-13-26-14-12-21-15-22(10-11-23(21)18(26)3)25-17(2)20-8-6-19(16-24)7-9-20/h6-11,15,25H,2-5,12-14H2,1H3
InChIKeyKWHOTLDITBZOJE-UHFFFAOYSA-N
XLogP5.27
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[1-[(2-butyl-1-methylidene-3,4-dihydroisoquinolin-6-yl)amino]ethenyl]benzonitrile with MolForge

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Related Compounds

1-methylidene-2-pentyl-3,4-dihydroisoquinoline
CID 67896965
N-(4-cyanophenyl)-4-pentylpiperazine-1-carboxamide
CID 113110843
2-cyano-N-(1-methyl-2,3-dihydroindol-5-yl)acetamide
CID 168523549
ethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate
CID 70051041
6-[(1-oxo-2-pentyl-3,4-dihydroisoquinolin-6-yl)oxy]pyridine-3-carbonitrile
CID 68784945
N-(1-ethyl-2,3-dihydroindol-6-yl)-1-methyl-2,3-dihydroindole-5-carboxamide
CID 154840394
N-(4-cyanophenyl)pentanamide
CID 2162994
4-oct-1-en-3-yn-2-ylbenzonitrile
CID 171726824
3-(5-cyano-2,3-dihydroindol-1-yl)-N-(4-cyanophenyl)-3-oxopropanamide
CID 138582532
N-(1-acetyl-2,3-dihydroindol-5-yl)-4-butoxybenzamide
CID 42423988
1-(1-butyl-2,3-dihydroindol-6-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 71917851
4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 121005559

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-butyl-1-methylidene-3,4-dihydroisoquinolin-6-yl)amino]ethenyl]benzonitrile?
The IUPAC name of 4-[1-[(2-butyl-1-methylidene-3,4-dihydroisoquinolin-6-yl)amino]ethenyl]benzonitrile (CID 142925265) is 4-[1-[(2-butyl-1-methylidene-3,4-dihydroisoquinolin-6-yl)amino]ethenyl]benzonitrile.
What is the SMILES notation for 4-[1-[(2-butyl-1-methylidene-3,4-dihydroisoquinolin-6-yl)amino]ethenyl]benzonitrile?
The canonical SMILES for 4-[1-[(2-butyl-1-methylidene-3,4-dihydroisoquinolin-6-yl)amino]ethenyl]benzonitrile is C=C(Nc1ccc2c(c1)CCN(CCCC)C2=C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(2-butyl-1-methylidene-3,4-dihydroisoquinolin-6-yl)amino]ethenyl]benzonitrile?
The InChIKey is KWHOTLDITBZOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3/c1-4-5-13-26-14-12-21-15-22(10-11-23(21)18(26)3)25-17(2)20-8-6-19(16-24)7-9-20/h6-11,15,25H,2-5,12-14H2,1H3.
What are the key properties of 4-[1-[(2-butyl-1-methylidene-3,4-dihydroisoquinolin-6-yl)amino]ethenyl]benzonitrile?
4-[1-[(2-butyl-1-methylidene-3,4-dihydroisoquinolin-6-yl)amino]ethenyl]benzonitrile has a molecular weight of 343.47 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-butyl-1-methylidene-3,4-dihydroisoquinolin-6-yl)amino]ethenyl]benzonitrile is sourced from PubChem (CID 142925265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).