5-bromo-6-[2-ethyl-1-(methylamino)butyl]-1,3-dihydrobenzimidazol-2-one

C14H20BrN3O — CID 62373406

IUPAC5-bromo-6-[2-ethyl-1-(methylamino)butyl]-1,3-dihydrobenzimidazol-2-one
SMILESCCC(CC)C(NC)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C14H20BrN3O/c1-4-8(5-2)13(16-3)9-6-11-12(7-10(9)15)18-14(19)17-11/h6-8,13,16H,4-5H2,1-3H3,(H2,17,18,19)
InChIKeyGUPGSBULZVTMIV-UHFFFAOYSA-N
MW326.24 g/mol
LogP3.32
Rot. Bonds5

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

5-bromo-6-[2-ethyl-1-(methylamino)butyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 62373406) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 5-bromo-6-[2-ethyl-1-(methylamino)butyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[2-ethyl-1-(methylamino)butyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID62373406
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name5-bromo-6-[2-ethyl-1-(methylamino)butyl]-1,3-dihydrobenzimidazol-2-one
SMILESCCC(CC)C(NC)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C14H20BrN3O/c1-4-8(5-2)13(16-3)9-6-11-12(7-10(9)15)18-14(19)17-11/h6-8,13,16H,4-5H2,1-3H3,(H2,17,18,19)
InChIKeyGUPGSBULZVTMIV-UHFFFAOYSA-N
XLogP3.32
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[2-ethyl-1-(methylamino)butyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[2-ethyl-1-(methylamino)butyl]-1,3-dihydrobenzimidazol-2-one (CID 62373406) is 5-bromo-6-[2-ethyl-1-(methylamino)butyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[2-ethyl-1-(methylamino)butyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[2-ethyl-1-(methylamino)butyl]-1,3-dihydrobenzimidazol-2-one is CCC(CC)C(NC)c1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-bromo-6-[2-ethyl-1-(methylamino)butyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is GUPGSBULZVTMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-4-8(5-2)13(16-3)9-6-11-12(7-10(9)15)18-14(19)17-11/h6-8,13,16H,4-5H2,1-3H3,(H2,17,18,19).
What are the key properties of 5-bromo-6-[2-ethyl-1-(methylamino)butyl]-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[2-ethyl-1-(methylamino)butyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 326.24 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[2-ethyl-1-(methylamino)butyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 62373406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).