1-(2,2-dimethylpropyl)-3-methyl-5-quinolin-3-ylbenzimidazol-2-one

C22H23N3O — CID 56655662

IUPAC1-(2,2-dimethylpropyl)-3-methyl-5-quinolin-3-ylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(-c3cnc4ccccc4c3)cc21
InChIInChI=1S/C22H23N3O/c1-22(2,3)14-25-19-10-9-15(12-20(19)24(4)21(25)26)17-11-16-7-5-6-8-18(16)23-13-17/h5-13H,14H2,1-4H3
InChIKeyNCHJEJGINUHKCK-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.60
Rot. Bonds2

About 1-(2,2-dimethylpropyl)-3-methyl-5-quinolin-3-ylbenzimidazol-2-one

1-(2,2-dimethylpropyl)-3-methyl-5-quinolin-3-ylbenzimidazol-2-one (PubChem CID 56655662) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-methyl-5-quinolin-3-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-methyl-5-quinolin-3-ylbenzimidazol-2-one
PubChem CID56655662
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name1-(2,2-dimethylpropyl)-3-methyl-5-quinolin-3-ylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(-c3cnc4ccccc4c3)cc21
InChIInChI=1S/C22H23N3O/c1-22(2,3)14-25-19-10-9-15(12-20(19)24(4)21(25)26)17-11-16-7-5-6-8-18(16)23-13-17/h5-13H,14H2,1-4H3
InChIKeyNCHJEJGINUHKCK-UHFFFAOYSA-N
XLogP4.60
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-methyl-5-quinolin-3-ylbenzimidazol-2-one?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-methyl-5-quinolin-3-ylbenzimidazol-2-one (CID 56655662) is 1-(2,2-dimethylpropyl)-3-methyl-5-quinolin-3-ylbenzimidazol-2-one.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-methyl-5-quinolin-3-ylbenzimidazol-2-one?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-methyl-5-quinolin-3-ylbenzimidazol-2-one is Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cnc4ccccc4c3)cc21.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-methyl-5-quinolin-3-ylbenzimidazol-2-one?
The InChIKey is NCHJEJGINUHKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-22(2,3)14-25-19-10-9-15(12-20(19)24(4)21(25)26)17-11-16-7-5-6-8-18(16)23-13-17/h5-13H,14H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-3-methyl-5-quinolin-3-ylbenzimidazol-2-one?
1-(2,2-dimethylpropyl)-3-methyl-5-quinolin-3-ylbenzimidazol-2-one has a molecular weight of 345.45 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-methyl-5-quinolin-3-ylbenzimidazol-2-one is sourced from PubChem (CID 56655662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).