5-bromo-6-[3,3-dimethyl-1-(methylamino)butyl]-1,3-dimethylbenzimidazol-2-one

C16H24BrN3O — CID 62350797

IUPAC5-bromo-6-[3,3-dimethyl-1-(methylamino)butyl]-1,3-dimethylbenzimidazol-2-one
SMILESCNC(CC(C)(C)C)c1cc2c(cc1Br)n(C)c(=O)n2C
InChIInChI=1S/C16H24BrN3O/c1-16(2,3)9-12(18-4)10-7-13-14(8-11(10)17)20(6)15(21)19(13)5/h7-8,12,18H,9H2,1-6H3
InChIKeyXTHXITAQQZDAMX-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.34
Rot. Bonds3

About 5-bromo-6-[3,3-dimethyl-1-(methylamino)butyl]-1,3-dimethylbenzimidazol-2-one

5-bromo-6-[3,3-dimethyl-1-(methylamino)butyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 62350797) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is 5-bromo-6-[3,3-dimethyl-1-(methylamino)butyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[3,3-dimethyl-1-(methylamino)butyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID62350797
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC Name5-bromo-6-[3,3-dimethyl-1-(methylamino)butyl]-1,3-dimethylbenzimidazol-2-one
SMILESCNC(CC(C)(C)C)c1cc2c(cc1Br)n(C)c(=O)n2C
InChIInChI=1S/C16H24BrN3O/c1-16(2,3)9-12(18-4)10-7-13-14(8-11(10)17)20(6)15(21)19(13)5/h7-8,12,18H,9H2,1-6H3
InChIKeyXTHXITAQQZDAMX-UHFFFAOYSA-N
XLogP3.34
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[3,3-dimethyl-1-(methylamino)butyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[3,3-dimethyl-1-(methylamino)butyl]-1,3-dimethylbenzimidazol-2-one (CID 62350797) is 5-bromo-6-[3,3-dimethyl-1-(methylamino)butyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[3,3-dimethyl-1-(methylamino)butyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[3,3-dimethyl-1-(methylamino)butyl]-1,3-dimethylbenzimidazol-2-one is CNC(CC(C)(C)C)c1cc2c(cc1Br)n(C)c(=O)n2C.
What is the InChIKey of 5-bromo-6-[3,3-dimethyl-1-(methylamino)butyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is XTHXITAQQZDAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O/c1-16(2,3)9-12(18-4)10-7-13-14(8-11(10)17)20(6)15(21)19(13)5/h7-8,12,18H,9H2,1-6H3.
What are the key properties of 5-bromo-6-[3,3-dimethyl-1-(methylamino)butyl]-1,3-dimethylbenzimidazol-2-one?
5-bromo-6-[3,3-dimethyl-1-(methylamino)butyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 354.29 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[3,3-dimethyl-1-(methylamino)butyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 62350797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).