3-[1-(cyanomethylamino)-2,2-dipyridin-3-ylethyl]benzonitrile

C21H17N5 — CID 59706219

IUPAC3-[1-(cyanomethylamino)-2,2-dipyridin-3-ylethyl]benzonitrile
SMILESN#CCNC(c1cccc(C#N)c1)C(c1cccnc1)c1cccnc1
InChIInChI=1S/C21H17N5/c22-8-11-26-21(17-5-1-4-16(12-17)13-23)20(18-6-2-9-24-14-18)19-7-3-10-25-15-19/h1-7,9-10,12,14-15,20-21,26H,11H2
InChIKeyOAWQEXKNOPQGGJ-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.33
Rot. Bonds6

About 3-[1-(cyanomethylamino)-2,2-dipyridin-3-ylethyl]benzonitrile

3-[1-(cyanomethylamino)-2,2-dipyridin-3-ylethyl]benzonitrile (PubChem CID 59706219) has the molecular formula C21H17N5 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[1-(cyanomethylamino)-2,2-dipyridin-3-ylethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(cyanomethylamino)-2,2-dipyridin-3-ylethyl]benzonitrile
PubChem CID59706219
Molecular FormulaC21H17N5
Molecular Weight339.40 g/mol
Exact Mass339.15
IUPAC Name3-[1-(cyanomethylamino)-2,2-dipyridin-3-ylethyl]benzonitrile
SMILESN#CCNC(c1cccc(C#N)c1)C(c1cccnc1)c1cccnc1
InChIInChI=1S/C21H17N5/c22-8-11-26-21(17-5-1-4-16(12-17)13-23)20(18-6-2-9-24-14-18)19-7-3-10-25-15-19/h1-7,9-10,12,14-15,20-21,26H,11H2
InChIKeyOAWQEXKNOPQGGJ-UHFFFAOYSA-N
XLogP3.33
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-(cyanomethylamino)-2,2-dipyridin-3-ylethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(2,2-dimethylpent-4-enylamino)-2,2-dipyridin-3-ylethyl]benzonitrile
CID 66962800
3-[2,2-dipyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzonitrile
CID 66961976
3-[hydroxy(pyridin-3-yl)methyl]benzonitrile
CID 14989408
1-benzyl-3-[1-(3-cyanophenyl)-2,2-dipyridin-3-ylethyl]urea
CID 66962978
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile
CID 81405202
N-[6-[(1R)-1-(3-cyanophenyl)-2,2-dipyridin-3-ylethyl]-2-pyridinyl]methanesulfonamide
CID 11676868
3-[[3-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]methyl]benzonitrile
CID 51952383
3-(1-morpholin-4-yl-2,2-dipyridin-3-ylethyl)benzonitrile
CID 57425770
3-fluoro-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 81405303
2-amino-2-[4-[1-(3-cyanophenyl)-2,2-dipyridin-3-ylethyl]pyrimidin-2-yl]-N,N-dimethylacetamide
CID 68827578
3-[1-[6-[2-(2-aminoethyl)hydrazinyl]oxy-2-pyridinyl]-2,2-dipyridin-3-ylethyl]benzonitrile
CID 143178455

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyanomethylamino)-2,2-dipyridin-3-ylethyl]benzonitrile?
The IUPAC name of 3-[1-(cyanomethylamino)-2,2-dipyridin-3-ylethyl]benzonitrile (CID 59706219) is 3-[1-(cyanomethylamino)-2,2-dipyridin-3-ylethyl]benzonitrile.
What is the SMILES notation for 3-[1-(cyanomethylamino)-2,2-dipyridin-3-ylethyl]benzonitrile?
The canonical SMILES for 3-[1-(cyanomethylamino)-2,2-dipyridin-3-ylethyl]benzonitrile is N#CCNC(c1cccc(C#N)c1)C(c1cccnc1)c1cccnc1.
What is the InChIKey of 3-[1-(cyanomethylamino)-2,2-dipyridin-3-ylethyl]benzonitrile?
The InChIKey is OAWQEXKNOPQGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5/c22-8-11-26-21(17-5-1-4-16(12-17)13-23)20(18-6-2-9-24-14-18)19-7-3-10-25-15-19/h1-7,9-10,12,14-15,20-21,26H,11H2.
What are the key properties of 3-[1-(cyanomethylamino)-2,2-dipyridin-3-ylethyl]benzonitrile?
3-[1-(cyanomethylamino)-2,2-dipyridin-3-ylethyl]benzonitrile has a molecular weight of 339.40 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyanomethylamino)-2,2-dipyridin-3-ylethyl]benzonitrile is sourced from PubChem (CID 59706219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).