5-(3-chloroquinoxalin-2-yl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one

C21H21ClN4O — CID 56655970

IUPAC5-(3-chloroquinoxalin-2-yl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(-c3nc4ccccc4nc3Cl)cc21
InChIInChI=1S/C21H21ClN4O/c1-21(2,3)12-26-16-10-9-13(11-17(16)25(4)20(26)27)18-19(22)24-15-8-6-5-7-14(15)23-18/h5-11H,12H2,1-4H3
InChIKeyZBCMEKDKDTYIGM-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.65
Rot. Bonds2

About 5-(3-chloroquinoxalin-2-yl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one

5-(3-chloroquinoxalin-2-yl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one (PubChem CID 56655970) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 5-(3-chloroquinoxalin-2-yl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-(3-chloroquinoxalin-2-yl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one
PubChem CID56655970
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name5-(3-chloroquinoxalin-2-yl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(-c3nc4ccccc4nc3Cl)cc21
InChIInChI=1S/C21H21ClN4O/c1-21(2,3)12-26-16-10-9-13(11-17(16)25(4)20(26)27)18-19(22)24-15-8-6-5-7-14(15)23-18/h5-11H,12H2,1-4H3
InChIKeyZBCMEKDKDTYIGM-UHFFFAOYSA-N
XLogP4.65
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(3-chloroquinoxalin-2-yl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroquinoxalin-2-yl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one?
The IUPAC name of 5-(3-chloroquinoxalin-2-yl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one (CID 56655970) is 5-(3-chloroquinoxalin-2-yl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one.
What is the SMILES notation for 5-(3-chloroquinoxalin-2-yl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one?
The canonical SMILES for 5-(3-chloroquinoxalin-2-yl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one is Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3nc4ccccc4nc3Cl)cc21.
What is the InChIKey of 5-(3-chloroquinoxalin-2-yl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one?
The InChIKey is ZBCMEKDKDTYIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-21(2,3)12-26-16-10-9-13(11-17(16)25(4)20(26)27)18-19(22)24-15-8-6-5-7-14(15)23-18/h5-11H,12H2,1-4H3.
What are the key properties of 5-(3-chloroquinoxalin-2-yl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one?
5-(3-chloroquinoxalin-2-yl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one has a molecular weight of 380.88 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroquinoxalin-2-yl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one is sourced from PubChem (CID 56655970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).