2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetonitrile

C18H17N3O — CID 39151486

IUPAC2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetonitrile
SMILESCc1ccc(C)c(OCc2nc3ccccc3n2CC#N)c1
InChIInChI=1S/C18H17N3O/c1-13-7-8-14(2)17(11-13)22-12-18-20-15-5-3-4-6-16(15)21(18)10-9-19/h3-8,11H,10,12H2,1-2H3
InChIKeyRTLOKQGERGFIRC-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.76
Rot. Bonds4

About 2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetonitrile

2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetonitrile (PubChem CID 39151486) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetonitrile
PubChem CID39151486
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetonitrile
SMILESCc1ccc(C)c(OCc2nc3ccccc3n2CC#N)c1
InChIInChI=1S/C18H17N3O/c1-13-7-8-14(2)17(11-13)22-12-18-20-15-5-3-4-6-16(15)21(18)10-9-19/h3-8,11H,10,12H2,1-2H3
InChIKeyRTLOKQGERGFIRC-UHFFFAOYSA-N
XLogP3.76
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,5-dimethylphenoxy)methyl]-1-(3-methylbutyl)benzimidazole
CID 18878149
2-[(2,5-dimethylphenoxy)methyl]-1-(naphthalen-2-ylmethyl)benzimidazole
CID 18878170
ethyl 2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetate
CID 16998057
1-[(3,4-dichlorophenyl)methyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
CID 18878159
2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998007
1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole
CID 16999405
2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 16998038
1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
CID 18878209
1-[2-(2,5-dimethylphenoxy)ethyl]-2-(naphthalen-2-yloxymethyl)benzimidazole
CID 16999241
2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
CID 16998028
2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 16998023
2-[(4-chlorophenoxy)methyl]-1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazole
CID 16997079

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetonitrile?
The IUPAC name of 2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetonitrile (CID 39151486) is 2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetonitrile?
The canonical SMILES for 2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetonitrile is Cc1ccc(C)c(OCc2nc3ccccc3n2CC#N)c1.
What is the InChIKey of 2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetonitrile?
The InChIKey is RTLOKQGERGFIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-13-7-8-14(2)17(11-13)22-12-18-20-15-5-3-4-6-16(15)21(18)10-9-19/h3-8,11H,10,12H2,1-2H3.
What are the key properties of 2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetonitrile?
2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetonitrile has a molecular weight of 291.35 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetonitrile is sourced from PubChem (CID 39151486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).