5-bromo-6-[2-(tert-butylamino)ethylamino]-1,3-dihydrobenzimidazol-2-one

C13H19BrN4O — CID 107445230

IUPAC5-bromo-6-[2-(tert-butylamino)ethylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCC(C)(C)NCCNc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C13H19BrN4O/c1-13(2,3)16-5-4-15-9-7-11-10(6-8(9)14)17-12(19)18-11/h6-7,15-16H,4-5H2,1-3H3,(H2,17,18,19)
InChIKeyHZCZASJNUYKDGJ-UHFFFAOYSA-N
MW327.23 g/mol
LogP2.42
Rot. Bonds4

About 5-bromo-6-[2-(tert-butylamino)ethylamino]-1,3-dihydrobenzimidazol-2-one

5-bromo-6-[2-(tert-butylamino)ethylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 107445230) has the molecular formula C13H19BrN4O and a molecular weight of 327.23 g/mol. Its IUPAC name is 5-bromo-6-[2-(tert-butylamino)ethylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[2-(tert-butylamino)ethylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID107445230
Molecular FormulaC13H19BrN4O
Molecular Weight327.23 g/mol
Exact Mass326.07
IUPAC Name5-bromo-6-[2-(tert-butylamino)ethylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCC(C)(C)NCCNc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C13H19BrN4O/c1-13(2,3)16-5-4-15-9-7-11-10(6-8(9)14)17-12(19)18-11/h6-7,15-16H,4-5H2,1-3H3,(H2,17,18,19)
InChIKeyHZCZASJNUYKDGJ-UHFFFAOYSA-N
XLogP2.42
TPSA72.71 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[2-(tert-butylamino)ethylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[2-(tert-butylamino)ethylamino]-1,3-dihydrobenzimidazol-2-one (CID 107445230) is 5-bromo-6-[2-(tert-butylamino)ethylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[2-(tert-butylamino)ethylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[2-(tert-butylamino)ethylamino]-1,3-dihydrobenzimidazol-2-one is CC(C)(C)NCCNc1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-bromo-6-[2-(tert-butylamino)ethylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is HZCZASJNUYKDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O/c1-13(2,3)16-5-4-15-9-7-11-10(6-8(9)14)17-12(19)18-11/h6-7,15-16H,4-5H2,1-3H3,(H2,17,18,19).
What are the key properties of 5-bromo-6-[2-(tert-butylamino)ethylamino]-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[2-(tert-butylamino)ethylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 327.23 g/mol, XLogP of 2.42, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[2-(tert-butylamino)ethylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 107445230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).