3-[1-(2,2-dimethylpent-4-enylamino)-2,2-dipyridin-3-ylethyl]benzonitrile

C26H28N4 — CID 66962800

IUPAC3-[1-(2,2-dimethylpent-4-enylamino)-2,2-dipyridin-3-ylethyl]benzonitrile
SMILESC=CCC(C)(C)CNC(c1cccc(C#N)c1)C(c1cccnc1)c1cccnc1
InChIInChI=1S/C26H28N4/c1-4-12-26(2,3)19-30-25(21-9-5-8-20(15-21)16-27)24(22-10-6-13-28-17-22)23-11-7-14-29-18-23/h4-11,13-15,17-18,24-25,30H,1,12,19H2,2-3H3
InChIKeyXCHLDNSWXRAVPD-UHFFFAOYSA-N
MW396.54 g/mol
LogP5.41
Rot. Bonds9

About 3-[1-(2,2-dimethylpent-4-enylamino)-2,2-dipyridin-3-ylethyl]benzonitrile

3-[1-(2,2-dimethylpent-4-enylamino)-2,2-dipyridin-3-ylethyl]benzonitrile (PubChem CID 66962800) has the molecular formula C26H28N4 and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-[1-(2,2-dimethylpent-4-enylamino)-2,2-dipyridin-3-ylethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(2,2-dimethylpent-4-enylamino)-2,2-dipyridin-3-ylethyl]benzonitrile
PubChem CID66962800
Molecular FormulaC26H28N4
Molecular Weight396.54 g/mol
Exact Mass396.23
IUPAC Name3-[1-(2,2-dimethylpent-4-enylamino)-2,2-dipyridin-3-ylethyl]benzonitrile
SMILESC=CCC(C)(C)CNC(c1cccc(C#N)c1)C(c1cccnc1)c1cccnc1
InChIInChI=1S/C26H28N4/c1-4-12-26(2,3)19-30-25(21-9-5-8-20(15-21)16-27)24(22-10-6-13-28-17-22)23-11-7-14-29-18-23/h4-11,13-15,17-18,24-25,30H,1,12,19H2,2-3H3
InChIKeyXCHLDNSWXRAVPD-UHFFFAOYSA-N
XLogP5.41
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(cyanomethylamino)-2,2-dipyridin-3-ylethyl]benzonitrile
CID 59706219
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
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
2-amino-2-[4-[1-(3-cyanophenyl)-2,2-dipyridin-3-ylethyl]pyrimidin-2-yl]-N,N-dimethylacetamide
CID 68827578
3-[(1S)-1-aminobut-3-enyl]benzonitrile
CID 55292155
3-fluoro-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 81405303
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile
CID 81405202

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-dimethylpent-4-enylamino)-2,2-dipyridin-3-ylethyl]benzonitrile?
The IUPAC name of 3-[1-(2,2-dimethylpent-4-enylamino)-2,2-dipyridin-3-ylethyl]benzonitrile (CID 66962800) is 3-[1-(2,2-dimethylpent-4-enylamino)-2,2-dipyridin-3-ylethyl]benzonitrile.
What is the SMILES notation for 3-[1-(2,2-dimethylpent-4-enylamino)-2,2-dipyridin-3-ylethyl]benzonitrile?
The canonical SMILES for 3-[1-(2,2-dimethylpent-4-enylamino)-2,2-dipyridin-3-ylethyl]benzonitrile is C=CCC(C)(C)CNC(c1cccc(C#N)c1)C(c1cccnc1)c1cccnc1.
What is the InChIKey of 3-[1-(2,2-dimethylpent-4-enylamino)-2,2-dipyridin-3-ylethyl]benzonitrile?
The InChIKey is XCHLDNSWXRAVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4/c1-4-12-26(2,3)19-30-25(21-9-5-8-20(15-21)16-27)24(22-10-6-13-28-17-22)23-11-7-14-29-18-23/h4-11,13-15,17-18,24-25,30H,1,12,19H2,2-3H3.
What are the key properties of 3-[1-(2,2-dimethylpent-4-enylamino)-2,2-dipyridin-3-ylethyl]benzonitrile?
3-[1-(2,2-dimethylpent-4-enylamino)-2,2-dipyridin-3-ylethyl]benzonitrile has a molecular weight of 396.54 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-dimethylpent-4-enylamino)-2,2-dipyridin-3-ylethyl]benzonitrile is sourced from PubChem (CID 66962800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).