5-bromo-6-[(3,4-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one

C16H16BrN3O — CID 43790101

IUPAC5-bromo-6-[(3,4-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCc1ccc(CNc2cc3[nH]c(=O)[nH]c3cc2Br)cc1C
InChIInChI=1S/C16H16BrN3O/c1-9-3-4-11(5-10(9)2)8-18-13-7-15-14(6-12(13)17)19-16(21)20-15/h3-7,18H,8H2,1-2H3,(H2,19,20,21)
InChIKeyZPFDOHBFUZLTOD-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.85
Rot. Bonds3

About 5-bromo-6-[(3,4-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one

5-bromo-6-[(3,4-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 43790101) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 5-bromo-6-[(3,4-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[(3,4-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID43790101
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name5-bromo-6-[(3,4-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCc1ccc(CNc2cc3[nH]c(=O)[nH]c3cc2Br)cc1C
InChIInChI=1S/C16H16BrN3O/c1-9-3-4-11(5-10(9)2)8-18-13-7-15-14(6-12(13)17)19-16(21)20-15/h3-7,18H,8H2,1-2H3,(H2,19,20,21)
InChIKeyZPFDOHBFUZLTOD-UHFFFAOYSA-N
XLogP3.85
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-6-[(4-bromo-3-methylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 66474217
5-bromo-6-[(3-methylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 43230523
5-bromo-6-[(3-chlorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 43230508
5-bromo-6-(3,3-dimethylbutylamino)-1,3-dihydrobenzimidazol-2-one
CID 62952299
5-bromo-6-(heptylamino)-1,3-dihydrobenzimidazol-2-one
CID 43741354
5-bromo-6-[(2,4-dihydroxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 43741346
2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274
5-bromo-6-[(5-chloro-2-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 114841957
N-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110779641
1-(3,4-dimethylphenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]urea
CID 86807518
5-[[(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]thiophene-3-carboxamide
CID 79611980
3-[(3,4-dimethylphenyl)methylamino]-2,6-dimethylphenol
CID 43790197

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(3,4-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[(3,4-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (CID 43790101) is 5-bromo-6-[(3,4-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[(3,4-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[(3,4-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is Cc1ccc(CNc2cc3[nH]c(=O)[nH]c3cc2Br)cc1C.
What is the InChIKey of 5-bromo-6-[(3,4-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is ZPFDOHBFUZLTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-9-3-4-11(5-10(9)2)8-18-13-7-15-14(6-12(13)17)19-16(21)20-15/h3-7,18H,8H2,1-2H3,(H2,19,20,21).
What are the key properties of 5-bromo-6-[(3,4-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[(3,4-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 346.23 g/mol, XLogP of 3.85, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(3,4-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 43790101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).