3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile

C20H21N3O2 — CID 39158014

IUPAC3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile
SMILESCOc1cc2nc(C(C)C)n(Cc3cccc(C#N)c3)c2cc1OC
InChIInChI=1S/C20H21N3O2/c1-13(2)20-22-16-9-18(24-3)19(25-4)10-17(16)23(20)12-15-7-5-6-14(8-15)11-21/h5-10,13H,12H2,1-4H3
InChIKeyJPIYSOKHNCSPCK-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.10
Rot. Bonds5

About 3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile

3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile (PubChem CID 39158014) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile
PubChem CID39158014
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile
SMILESCOc1cc2nc(C(C)C)n(Cc3cccc(C#N)c3)c2cc1OC
InChIInChI=1S/C20H21N3O2/c1-13(2)20-22-16-9-18(24-3)19(25-4)10-17(16)23(20)12-15-7-5-6-14(8-15)11-21/h5-10,13H,12H2,1-4H3
InChIKeyJPIYSOKHNCSPCK-UHFFFAOYSA-N
XLogP4.10
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile
CID 39158131
3-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzonitrile
CID 39157845
1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040248
2-[2-(1-aminoethyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
CID 82024969
3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile
CID 62506230
3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 79367415
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-propan-2-ylbenzimidazole
CID 3666189
3-[(5,6-dimethyl-2-pyridin-3-ylbenzimidazol-1-yl)methyl]benzonitrile
CID 39157957
2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile
CID 104715308
3-[(2-amino-5-fluorobenzimidazol-1-yl)methyl]benzonitrile
CID 62314956
3-[(2-propylbenzimidazol-1-yl)methyl]benzonitrile
CID 39148040
1-(1-ethyl-5,6-dimethoxybenzimidazol-2-yl)ethanamine
CID 74554180

Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile (CID 39158014) is 3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile is COc1cc2nc(C(C)C)n(Cc3cccc(C#N)c3)c2cc1OC.
What is the InChIKey of 3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile?
The InChIKey is JPIYSOKHNCSPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-13(2)20-22-16-9-18(24-3)19(25-4)10-17(16)23(20)12-15-7-5-6-14(8-15)11-21/h5-10,13H,12H2,1-4H3.
What are the key properties of 3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile?
3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile has a molecular weight of 335.41 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 39158014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).