4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxamide

C21H22BrN3O3 — CID 153337782

IUPAC4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1cc(NC(=O)C2CCC(n3c(=O)[nH]c4c(Br)cccc43)CC2)ccc1O
InChIInChI=1S/C21H22BrN3O3/c1-12-11-14(7-10-18(12)26)23-20(27)13-5-8-15(9-6-13)25-17-4-2-3-16(22)19(17)24-21(25)28/h2-4,7,10-11,13,15,26H,5-6,8-9H2,1H3,(H,23,27)(H,24,28)
InChIKeyOFHJZLHWZNNKKA-UHFFFAOYSA-N
MW444.33 g/mol
LogP4.48
Rot. Bonds3

About 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxamide

4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxamide (PubChem CID 153337782) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxamide
PubChem CID153337782
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1cc(NC(=O)C2CCC(n3c(=O)[nH]c4c(Br)cccc43)CC2)ccc1O
InChIInChI=1S/C21H22BrN3O3/c1-12-11-14(7-10-18(12)26)23-20(27)13-5-8-15(9-6-13)25-17-4-2-3-16(22)19(17)24-21(25)28/h2-4,7,10-11,13,15,26H,5-6,8-9H2,1H3,(H,23,27)(H,24,28)
InChIKeyOFHJZLHWZNNKKA-UHFFFAOYSA-N
XLogP4.48
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxamide (CID 153337782) is 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxamide is Cc1cc(NC(=O)C2CCC(n3c(=O)[nH]c4c(Br)cccc43)CC2)ccc1O.
What is the InChIKey of 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxamide?
The InChIKey is OFHJZLHWZNNKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-12-11-14(7-10-18(12)26)23-20(27)13-5-8-15(9-6-13)25-17-4-2-3-16(22)19(17)24-21(25)28/h2-4,7,10-11,13,15,26H,5-6,8-9H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxamide?
4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxamide has a molecular weight of 444.33 g/mol, XLogP of 4.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 153337782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).