5-bromo-1,3-dimethyl-6-[methylamino(oxolan-3-yl)methyl]benzimidazol-2-one

C15H20BrN3O2 — CID 62350780

IUPAC5-bromo-1,3-dimethyl-6-[methylamino(oxolan-3-yl)methyl]benzimidazol-2-one
SMILESCNC(c1cc2c(cc1Br)n(C)c(=O)n2C)C1CCOC1
InChIInChI=1S/C15H20BrN3O2/c1-17-14(9-4-5-21-8-9)10-6-12-13(7-11(10)16)19(3)15(20)18(12)2/h6-7,9,14,17H,4-5,8H2,1-3H3
InChIKeyHYXWTBSCFXQWOE-UHFFFAOYSA-N
MW354.25 g/mol
LogP1.94
Rot. Bonds3

About 5-bromo-1,3-dimethyl-6-[methylamino(oxolan-3-yl)methyl]benzimidazol-2-one

5-bromo-1,3-dimethyl-6-[methylamino(oxolan-3-yl)methyl]benzimidazol-2-one (PubChem CID 62350780) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 5-bromo-1,3-dimethyl-6-[methylamino(oxolan-3-yl)methyl]benzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-1,3-dimethyl-6-[methylamino(oxolan-3-yl)methyl]benzimidazol-2-one
PubChem CID62350780
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name5-bromo-1,3-dimethyl-6-[methylamino(oxolan-3-yl)methyl]benzimidazol-2-one
SMILESCNC(c1cc2c(cc1Br)n(C)c(=O)n2C)C1CCOC1
InChIInChI=1S/C15H20BrN3O2/c1-17-14(9-4-5-21-8-9)10-6-12-13(7-11(10)16)19(3)15(20)18(12)2/h6-7,9,14,17H,4-5,8H2,1-3H3
InChIKeyHYXWTBSCFXQWOE-UHFFFAOYSA-N
XLogP1.94
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dimethyl-6-[methylamino(oxolan-3-yl)methyl]benzimidazol-2-one?
The IUPAC name of 5-bromo-1,3-dimethyl-6-[methylamino(oxolan-3-yl)methyl]benzimidazol-2-one (CID 62350780) is 5-bromo-1,3-dimethyl-6-[methylamino(oxolan-3-yl)methyl]benzimidazol-2-one.
What is the SMILES notation for 5-bromo-1,3-dimethyl-6-[methylamino(oxolan-3-yl)methyl]benzimidazol-2-one?
The canonical SMILES for 5-bromo-1,3-dimethyl-6-[methylamino(oxolan-3-yl)methyl]benzimidazol-2-one is CNC(c1cc2c(cc1Br)n(C)c(=O)n2C)C1CCOC1.
What is the InChIKey of 5-bromo-1,3-dimethyl-6-[methylamino(oxolan-3-yl)methyl]benzimidazol-2-one?
The InChIKey is HYXWTBSCFXQWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-17-14(9-4-5-21-8-9)10-6-12-13(7-11(10)16)19(3)15(20)18(12)2/h6-7,9,14,17H,4-5,8H2,1-3H3.
What are the key properties of 5-bromo-1,3-dimethyl-6-[methylamino(oxolan-3-yl)methyl]benzimidazol-2-one?
5-bromo-1,3-dimethyl-6-[methylamino(oxolan-3-yl)methyl]benzimidazol-2-one has a molecular weight of 354.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dimethyl-6-[methylamino(oxolan-3-yl)methyl]benzimidazol-2-one is sourced from PubChem (CID 62350780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).