5-bromo-6-(hexan-2-ylamino)-1,3-dihydrobenzimidazol-2-one

C13H18BrN3O — CID 43790093

IUPAC5-bromo-6-(hexan-2-ylamino)-1,3-dihydrobenzimidazol-2-one
SMILESCCCCC(C)Nc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C13H18BrN3O/c1-3-4-5-8(2)15-10-7-12-11(6-9(10)14)16-13(18)17-12/h6-8,15H,3-5H2,1-2H3,(H2,16,17,18)
InChIKeyAVHZTEFTJAZZSH-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.61
Rot. Bonds5

About 5-bromo-6-(hexan-2-ylamino)-1,3-dihydrobenzimidazol-2-one

5-bromo-6-(hexan-2-ylamino)-1,3-dihydrobenzimidazol-2-one (PubChem CID 43790093) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 5-bromo-6-(hexan-2-ylamino)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(hexan-2-ylamino)-1,3-dihydrobenzimidazol-2-one
PubChem CID43790093
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name5-bromo-6-(hexan-2-ylamino)-1,3-dihydrobenzimidazol-2-one
SMILESCCCCC(C)Nc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C13H18BrN3O/c1-3-4-5-8(2)15-10-7-12-11(6-9(10)14)16-13(18)17-12/h6-8,15H,3-5H2,1-2H3,(H2,16,17,18)
InChIKeyAVHZTEFTJAZZSH-UHFFFAOYSA-N
XLogP3.61
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(hexan-2-ylamino)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(hexan-2-ylamino)-1,3-dihydrobenzimidazol-2-one (CID 43790093) is 5-bromo-6-(hexan-2-ylamino)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(hexan-2-ylamino)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(hexan-2-ylamino)-1,3-dihydrobenzimidazol-2-one is CCCCC(C)Nc1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-bromo-6-(hexan-2-ylamino)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is AVHZTEFTJAZZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-3-4-5-8(2)15-10-7-12-11(6-9(10)14)16-13(18)17-12/h6-8,15H,3-5H2,1-2H3,(H2,16,17,18).
What are the key properties of 5-bromo-6-(hexan-2-ylamino)-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-(hexan-2-ylamino)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 312.21 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(hexan-2-ylamino)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 43790093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).