2-(3,5-dimethoxyphenyl)-5-[2-(dimethylamino)ethoxy]-1H-benzimidazole-4-carbonitrile

C20H22N4O3 — CID 44526183

IUPAC2-(3,5-dimethoxyphenyl)-5-[2-(dimethylamino)ethoxy]-1H-benzimidazole-4-carbonitrile
SMILESCOc1cc(OC)cc(-c2nc3c(C#N)c(OCCN(C)C)ccc3[nH]2)c1
InChIInChI=1S/C20H22N4O3/c1-24(2)7-8-27-18-6-5-17-19(16(18)12-21)23-20(22-17)13-9-14(25-3)11-15(10-13)26-4/h5-6,9-11H,7-8H2,1-4H3,(H,22,23)
InChIKeyRTSXSRTWZRIOGR-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.06
Rot. Bonds7

About 2-(3,5-dimethoxyphenyl)-5-[2-(dimethylamino)ethoxy]-1H-benzimidazole-4-carbonitrile

2-(3,5-dimethoxyphenyl)-5-[2-(dimethylamino)ethoxy]-1H-benzimidazole-4-carbonitrile (PubChem CID 44526183) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-5-[2-(dimethylamino)ethoxy]-1H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-5-[2-(dimethylamino)ethoxy]-1H-benzimidazole-4-carbonitrile
PubChem CID44526183
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name2-(3,5-dimethoxyphenyl)-5-[2-(dimethylamino)ethoxy]-1H-benzimidazole-4-carbonitrile
SMILESCOc1cc(OC)cc(-c2nc3c(C#N)c(OCCN(C)C)ccc3[nH]2)c1
InChIInChI=1S/C20H22N4O3/c1-24(2)7-8-27-18-6-5-17-19(16(18)12-21)23-20(22-17)13-9-14(25-3)11-15(10-13)26-4/h5-6,9-11H,7-8H2,1-4H3,(H,22,23)
InChIKeyRTSXSRTWZRIOGR-UHFFFAOYSA-N
XLogP3.06
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-5-[2-(dimethylamino)ethoxy]-1H-benzimidazole-4-carbonitrile?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-5-[2-(dimethylamino)ethoxy]-1H-benzimidazole-4-carbonitrile (CID 44526183) is 2-(3,5-dimethoxyphenyl)-5-[2-(dimethylamino)ethoxy]-1H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-5-[2-(dimethylamino)ethoxy]-1H-benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-5-[2-(dimethylamino)ethoxy]-1H-benzimidazole-4-carbonitrile is COc1cc(OC)cc(-c2nc3c(C#N)c(OCCN(C)C)ccc3[nH]2)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-5-[2-(dimethylamino)ethoxy]-1H-benzimidazole-4-carbonitrile?
The InChIKey is RTSXSRTWZRIOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-24(2)7-8-27-18-6-5-17-19(16(18)12-21)23-20(22-17)13-9-14(25-3)11-15(10-13)26-4/h5-6,9-11H,7-8H2,1-4H3,(H,22,23).
What are the key properties of 2-(3,5-dimethoxyphenyl)-5-[2-(dimethylamino)ethoxy]-1H-benzimidazole-4-carbonitrile?
2-(3,5-dimethoxyphenyl)-5-[2-(dimethylamino)ethoxy]-1H-benzimidazole-4-carbonitrile has a molecular weight of 366.42 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-5-[2-(dimethylamino)ethoxy]-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 44526183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).