methyl N-[6-[2-[(5-bromo-2-methylphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate

C24H19BrN4O4 — CID 90833199

IUPACmethyl N-[6-[2-[(5-bromo-2-methylphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C(=O)c3ccccc3C(=O)Nc3cc(Br)ccc3C)cc2[nH]1
InChIInChI=1S/C24H19BrN4O4/c1-13-7-9-15(25)12-19(13)26-22(31)17-6-4-3-5-16(17)21(30)14-8-10-18-20(11-14)28-23(27-18)29-24(32)33-2/h3-12H,1-2H3,(H,26,31)(H2,27,28,29,32)
InChIKeyZWJCYMSUWMCYNX-UHFFFAOYSA-N
MW507.34 g/mol
LogP5.30
Rot. Bonds5

About methyl N-[6-[2-[(5-bromo-2-methylphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[2-[(5-bromo-2-methylphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 90833199) has the molecular formula C24H19BrN4O4 and a molecular weight of 507.34 g/mol. Its IUPAC name is methyl N-[6-[2-[(5-bromo-2-methylphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[2-[(5-bromo-2-methylphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate
PubChem CID90833199
Molecular FormulaC24H19BrN4O4
Molecular Weight507.34 g/mol
Exact Mass506.06
IUPAC Namemethyl N-[6-[2-[(5-bromo-2-methylphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C(=O)c3ccccc3C(=O)Nc3cc(Br)ccc3C)cc2[nH]1
InChIInChI=1S/C24H19BrN4O4/c1-13-7-9-15(25)12-19(13)26-22(31)17-6-4-3-5-16(17)21(30)14-8-10-18-20(11-14)28-23(27-18)29-24(32)33-2/h3-12H,1-2H3,(H,26,31)(H2,27,28,29,32)
InChIKeyZWJCYMSUWMCYNX-UHFFFAOYSA-N
XLogP5.30
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.34
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[6-[2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate
CID 90879930
methyl N-[6-[2-[(3-methoxyphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate
CID 91428587
2-methoxy-2-oxoacetic acid;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate
CID 138679261
benzyl 2-[2-(methoxycarbonylamino)-3H-benzimidazole-5-carbonyl]benzoate
CID 67044728
methyl N-[6-(2,4-dihydroxybenzoyl)-1H-benzimidazol-2-yl]carbamate
CID 118728666
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
[6-[2-[(5-bromo-2-fluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 67045052
N-(5-bromo-2-methylphenyl)-2-(methylamino)benzamide
CID 61375909
[6-[2-[(5-chloro-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamic acid
CID 67376754
5-N-(6-bromo-1H-benzimidazol-2-yl)-4-N-(5-bromo-2-methylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 59349460
[6-(2-benzamidobenzoyl)-1H-benzimidazol-2-yl]carbamoyl 2,2,2-trifluoroacetate
CID 87532665
N-(1H-benzimidazol-2-yl)-4-bromo-2-methoxybenzamide
CID 78987804

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[2-[(5-bromo-2-methylphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[2-[(5-bromo-2-methylphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate (CID 90833199) is methyl N-[6-[2-[(5-bromo-2-methylphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[2-[(5-bromo-2-methylphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[2-[(5-bromo-2-methylphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C(=O)c3ccccc3C(=O)Nc3cc(Br)ccc3C)cc2[nH]1.
What is the InChIKey of methyl N-[6-[2-[(5-bromo-2-methylphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is ZWJCYMSUWMCYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4O4/c1-13-7-9-15(25)12-19(13)26-22(31)17-6-4-3-5-16(17)21(30)14-8-10-18-20(11-14)28-23(27-18)29-24(32)33-2/h3-12H,1-2H3,(H,26,31)(H2,27,28,29,32).
What are the key properties of methyl N-[6-[2-[(5-bromo-2-methylphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[2-[(5-bromo-2-methylphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 507.34 g/mol, XLogP of 5.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[2-[(5-bromo-2-methylphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 90833199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).