3-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzonitrile

C20H21N3 — CID 39157845

IUPAC3-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzonitrile
SMILESCCCc1nc2cc(C)c(C)cc2n1Cc1cccc(C#N)c1
InChIInChI=1S/C20H21N3/c1-4-6-20-22-18-9-14(2)15(3)10-19(18)23(20)13-17-8-5-7-16(11-17)12-21/h5,7-11H,4,6,13H2,1-3H3
InChIKeyMZYYJXXKDKWBLK-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.53
Rot. Bonds4

About 3-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzonitrile

3-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzonitrile (PubChem CID 39157845) has the molecular formula C20H21N3 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzonitrile
PubChem CID39157845
Molecular FormulaC20H21N3
Molecular Weight303.41 g/mol
Exact Mass303.17
IUPAC Name3-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzonitrile
SMILESCCCc1nc2cc(C)c(C)cc2n1Cc1cccc(C#N)c1
InChIInChI=1S/C20H21N3/c1-4-6-20-22-18-9-14(2)15(3)10-19(18)23(20)13-17-8-5-7-16(11-17)12-21/h5,7-11H,4,6,13H2,1-3H3
InChIKeyMZYYJXXKDKWBLK-UHFFFAOYSA-N
XLogP4.53
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-propylbenzimidazol-1-yl)methyl]benzonitrile
CID 39148040
3-[(5,6-dimethyl-2-pyridin-3-ylbenzimidazol-1-yl)methyl]benzonitrile
CID 39157957
3-[[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]methyl]benzonitrile
CID 79273521
3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile
CID 62506230
3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile
CID 39158014
3-propylbenzonitrile
CID 18415311
4-[(2-amino-5,6-dimethylbenzimidazol-1-yl)methyl]benzonitrile
CID 82359067
N-(3-cyanophenyl)-2-(2-ethyl-5,6-dimethylbenzimidazol-1-yl)acetamide
CID 39157829
2-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile
CID 39157900
2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzenecarbothioamide
CID 39157838
1-[(3-bromophenyl)methyl]-2-propylbenzimidazole
CID 115569313
1-benzyl-2-propylbenzimidazole
CID 764560

Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzonitrile (CID 39157845) is 3-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzonitrile is CCCc1nc2cc(C)c(C)cc2n1Cc1cccc(C#N)c1.
What is the InChIKey of 3-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzonitrile?
The InChIKey is MZYYJXXKDKWBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3/c1-4-6-20-22-18-9-14(2)15(3)10-19(18)23(20)13-17-8-5-7-16(11-17)12-21/h5,7-11H,4,6,13H2,1-3H3.
What are the key properties of 3-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzonitrile?
3-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzonitrile has a molecular weight of 303.41 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 39157845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).