5-[2-(2-aminoethyl)-5-bromo-1H-imidazol-4-yl]-1,3-dihydrobenzimidazol-2-one

C12H12BrN5O — CID 84604711

IUPAC5-[2-(2-aminoethyl)-5-bromo-1H-imidazol-4-yl]-1,3-dihydrobenzimidazol-2-one
SMILESNCCc1nc(-c2ccc3[nH]c(=O)[nH]c3c2)c(Br)[nH]1
InChIInChI=1S/C12H12BrN5O/c13-11-10(17-9(18-11)3-4-14)6-1-2-7-8(5-6)16-12(19)15-7/h1-2,5H,3-4,14H2,(H,17,18)(H2,15,16,19)
InChIKeyVCSHHTLMUUBLSR-UHFFFAOYSA-N
MW322.17 g/mol
LogP1.51
Rot. Bonds3

About 5-[2-(2-aminoethyl)-5-bromo-1H-imidazol-4-yl]-1,3-dihydrobenzimidazol-2-one

5-[2-(2-aminoethyl)-5-bromo-1H-imidazol-4-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 84604711) has the molecular formula C12H12BrN5O and a molecular weight of 322.17 g/mol. Its IUPAC name is 5-[2-(2-aminoethyl)-5-bromo-1H-imidazol-4-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-(2-aminoethyl)-5-bromo-1H-imidazol-4-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID84604711
Molecular FormulaC12H12BrN5O
Molecular Weight322.17 g/mol
Exact Mass321.02
IUPAC Name5-[2-(2-aminoethyl)-5-bromo-1H-imidazol-4-yl]-1,3-dihydrobenzimidazol-2-one
SMILESNCCc1nc(-c2ccc3[nH]c(=O)[nH]c3c2)c(Br)[nH]1
InChIInChI=1S/C12H12BrN5O/c13-11-10(17-9(18-11)3-4-14)6-1-2-7-8(5-6)16-12(19)15-7/h1-2,5H,3-4,14H2,(H,17,18)(H2,15,16,19)
InChIKeyVCSHHTLMUUBLSR-UHFFFAOYSA-N
XLogP1.51
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-(2-aminoethyl)-5-bromo-1H-imidazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
CID 84610358
2-[5-bromo-4-(3,4-dichlorophenyl)-1H-imidazol-2-yl]ethanol
CID 84610434
5-[2-(aminomethyl)-6-methylpyrimidin-4-yl]-1,3-dihydrobenzimidazol-2-one
CID 116892348
2-[4-(3-bromophenyl)-5-methyl-1H-imidazol-2-yl]ethanamine
CID 82489288
5-[5-bromo-2-(2-hydroxyethyl)-1H-imidazol-4-yl]-1,3-dihydroindol-2-one
CID 84604694
5-[2-(aminomethyl)-5-bromo-1H-imidazol-4-yl]-1-methyl-3H-indol-2-one
CID 84604527
5-(3-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-1,3-dihydrobenzimidazol-2-one
CID 84609551
5-(5-chloro-3-methyl-1,2,4-triazin-6-yl)-1,3-dihydrobenzimidazol-2-one
CID 116823361
3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid
CID 84611790
5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one
CID 116879340
2-(6-phenyl-1H-benzimidazol-2-yl)ethanamine
CID 155970920
5-[2-(2-hydroxyethyl)-1,3-thiazol-4-yl]-1,3-dihydrobenzimidazol-2-one
CID 116867771

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-aminoethyl)-5-bromo-1H-imidazol-4-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[2-(2-aminoethyl)-5-bromo-1H-imidazol-4-yl]-1,3-dihydrobenzimidazol-2-one (CID 84604711) is 5-[2-(2-aminoethyl)-5-bromo-1H-imidazol-4-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[2-(2-aminoethyl)-5-bromo-1H-imidazol-4-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[2-(2-aminoethyl)-5-bromo-1H-imidazol-4-yl]-1,3-dihydrobenzimidazol-2-one is NCCc1nc(-c2ccc3[nH]c(=O)[nH]c3c2)c(Br)[nH]1.
What is the InChIKey of 5-[2-(2-aminoethyl)-5-bromo-1H-imidazol-4-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is VCSHHTLMUUBLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O/c13-11-10(17-9(18-11)3-4-14)6-1-2-7-8(5-6)16-12(19)15-7/h1-2,5H,3-4,14H2,(H,17,18)(H2,15,16,19).
What are the key properties of 5-[2-(2-aminoethyl)-5-bromo-1H-imidazol-4-yl]-1,3-dihydrobenzimidazol-2-one?
5-[2-(2-aminoethyl)-5-bromo-1H-imidazol-4-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 322.17 g/mol, XLogP of 1.51, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-aminoethyl)-5-bromo-1H-imidazol-4-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 84604711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).