2-butoxy-5-[2-[(2,4-dimethylbenzimidazol-1-yl)amino]ethyl]benzonitrile

C22H26N4O — CID 134115708

IUPAC2-butoxy-5-[2-[(2,4-dimethylbenzimidazol-1-yl)amino]ethyl]benzonitrile
SMILESCCCCOc1ccc(CCNn2c(C)nc3c(C)cccc32)cc1C#N
InChIInChI=1S/C22H26N4O/c1-4-5-13-27-21-10-9-18(14-19(21)15-23)11-12-24-26-17(3)25-22-16(2)7-6-8-20(22)26/h6-10,14,24H,4-5,11-13H2,1-3H3
InChIKeyOGLXJSVUVBWFBB-UHFFFAOYSA-N
MW362.48 g/mol
LogP4.49
Rot. Bonds8

About 2-butoxy-5-[2-[(2,4-dimethylbenzimidazol-1-yl)amino]ethyl]benzonitrile

2-butoxy-5-[2-[(2,4-dimethylbenzimidazol-1-yl)amino]ethyl]benzonitrile (PubChem CID 134115708) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-butoxy-5-[2-[(2,4-dimethylbenzimidazol-1-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name2-butoxy-5-[2-[(2,4-dimethylbenzimidazol-1-yl)amino]ethyl]benzonitrile
PubChem CID134115708
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name2-butoxy-5-[2-[(2,4-dimethylbenzimidazol-1-yl)amino]ethyl]benzonitrile
SMILESCCCCOc1ccc(CCNn2c(C)nc3c(C)cccc32)cc1C#N
InChIInChI=1S/C22H26N4O/c1-4-5-13-27-21-10-9-18(14-19(21)15-23)11-12-24-26-17(3)25-22-16(2)7-6-8-20(22)26/h6-10,14,24H,4-5,11-13H2,1-3H3
InChIKeyOGLXJSVUVBWFBB-UHFFFAOYSA-N
XLogP4.49
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2-methylbenzimidazole-4-carbonitrile
CID 134116012
1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2,4,6-trimethylbenzimidazole
CID 134103027
(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
CID 20571554
2-methoxy-5-[2-(propylamino)ethyl]benzonitrile
CID 65340802
4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile
CID 102440643
5-[4-(4-butylphenyl)-1-bicyclo[2.2.2]octanyl]-2-pentoxybenzonitrile
CID 70463644
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
1-(4-bromobutoxy)-2-methyl-4-propylbenzene
CID 22367705
5-(3,4-dimethylpyrazol-1-yl)-2-octoxybenzonitrile
CID 174917443
3-butoxybenzene-1,2-dicarbonitrile
CID 18469841
5-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-[3-(3-methylphenyl)propoxy]benzonitrile
CID 59407522
[2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butyl]oxidanium
CID 143486220

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-[2-[(2,4-dimethylbenzimidazol-1-yl)amino]ethyl]benzonitrile?
The IUPAC name of 2-butoxy-5-[2-[(2,4-dimethylbenzimidazol-1-yl)amino]ethyl]benzonitrile (CID 134115708) is 2-butoxy-5-[2-[(2,4-dimethylbenzimidazol-1-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 2-butoxy-5-[2-[(2,4-dimethylbenzimidazol-1-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 2-butoxy-5-[2-[(2,4-dimethylbenzimidazol-1-yl)amino]ethyl]benzonitrile is CCCCOc1ccc(CCNn2c(C)nc3c(C)cccc32)cc1C#N.
What is the InChIKey of 2-butoxy-5-[2-[(2,4-dimethylbenzimidazol-1-yl)amino]ethyl]benzonitrile?
The InChIKey is OGLXJSVUVBWFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-4-5-13-27-21-10-9-18(14-19(21)15-23)11-12-24-26-17(3)25-22-16(2)7-6-8-20(22)26/h6-10,14,24H,4-5,11-13H2,1-3H3.
What are the key properties of 2-butoxy-5-[2-[(2,4-dimethylbenzimidazol-1-yl)amino]ethyl]benzonitrile?
2-butoxy-5-[2-[(2,4-dimethylbenzimidazol-1-yl)amino]ethyl]benzonitrile has a molecular weight of 362.48 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-[2-[(2,4-dimethylbenzimidazol-1-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 134115708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).