5-bromo-6-[2-cyclopropyl-1-(methylamino)propyl]-1,3-dimethylbenzimidazol-2-one

C16H22BrN3O — CID 83149810

IUPAC5-bromo-6-[2-cyclopropyl-1-(methylamino)propyl]-1,3-dimethylbenzimidazol-2-one
SMILESCNC(c1cc2c(cc1Br)n(C)c(=O)n2C)C(C)C1CC1
InChIInChI=1S/C16H22BrN3O/c1-9(10-5-6-10)15(18-2)11-7-13-14(8-12(11)17)20(4)16(21)19(13)3/h7-10,15,18H,5-6H2,1-4H3
InChIKeyPEHRKEBBSQKQGX-UHFFFAOYSA-N
MW352.28 g/mol
LogP2.95
Rot. Bonds4

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

5-bromo-6-[2-cyclopropyl-1-(methylamino)propyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 83149810) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 5-bromo-6-[2-cyclopropyl-1-(methylamino)propyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[2-cyclopropyl-1-(methylamino)propyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID83149810
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name5-bromo-6-[2-cyclopropyl-1-(methylamino)propyl]-1,3-dimethylbenzimidazol-2-one
SMILESCNC(c1cc2c(cc1Br)n(C)c(=O)n2C)C(C)C1CC1
InChIInChI=1S/C16H22BrN3O/c1-9(10-5-6-10)15(18-2)11-7-13-14(8-12(11)17)20(4)16(21)19(13)3/h7-10,15,18H,5-6H2,1-4H3
InChIKeyPEHRKEBBSQKQGX-UHFFFAOYSA-N
XLogP2.95
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[2-cyclopropyl-1-(methylamino)propyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[2-cyclopropyl-1-(methylamino)propyl]-1,3-dimethylbenzimidazol-2-one (CID 83149810) is 5-bromo-6-[2-cyclopropyl-1-(methylamino)propyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[2-cyclopropyl-1-(methylamino)propyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[2-cyclopropyl-1-(methylamino)propyl]-1,3-dimethylbenzimidazol-2-one is CNC(c1cc2c(cc1Br)n(C)c(=O)n2C)C(C)C1CC1.
What is the InChIKey of 5-bromo-6-[2-cyclopropyl-1-(methylamino)propyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is PEHRKEBBSQKQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-9(10-5-6-10)15(18-2)11-7-13-14(8-12(11)17)20(4)16(21)19(13)3/h7-10,15,18H,5-6H2,1-4H3.
What are the key properties of 5-bromo-6-[2-cyclopropyl-1-(methylamino)propyl]-1,3-dimethylbenzimidazol-2-one?
5-bromo-6-[2-cyclopropyl-1-(methylamino)propyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 352.28 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[2-cyclopropyl-1-(methylamino)propyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 83149810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).