N-(2-amino-4-methylphenyl)-7-(5-bromobenzimidazol-1-yl)-7-oxoheptanamide

C21H23BrN4O2 — CID 71483977

IUPACN-(2-amino-4-methylphenyl)-7-(5-bromobenzimidazol-1-yl)-7-oxoheptanamide
SMILESCc1ccc(NC(=O)CCCCCC(=O)n2cnc3cc(Br)ccc32)c(N)c1
InChIInChI=1S/C21H23BrN4O2/c1-14-7-9-17(16(23)11-14)25-20(27)5-3-2-4-6-21(28)26-13-24-18-12-15(22)8-10-19(18)26/h7-13H,2-6,23H2,1H3,(H,25,27)
InChIKeyHSBSVQOGWXXULW-UHFFFAOYSA-N
MW443.35 g/mol
LogP4.92
Rot. Bonds7

About N-(2-amino-4-methylphenyl)-7-(5-bromobenzimidazol-1-yl)-7-oxoheptanamide

N-(2-amino-4-methylphenyl)-7-(5-bromobenzimidazol-1-yl)-7-oxoheptanamide (PubChem CID 71483977) has the molecular formula C21H23BrN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is N-(2-amino-4-methylphenyl)-7-(5-bromobenzimidazol-1-yl)-7-oxoheptanamide.

Molecular Properties

Compound NameN-(2-amino-4-methylphenyl)-7-(5-bromobenzimidazol-1-yl)-7-oxoheptanamide
PubChem CID71483977
Molecular FormulaC21H23BrN4O2
Molecular Weight443.35 g/mol
Exact Mass442.10
IUPAC NameN-(2-amino-4-methylphenyl)-7-(5-bromobenzimidazol-1-yl)-7-oxoheptanamide
SMILESCc1ccc(NC(=O)CCCCCC(=O)n2cnc3cc(Br)ccc32)c(N)c1
InChIInChI=1S/C21H23BrN4O2/c1-14-7-9-17(16(23)11-14)25-20(27)5-3-2-4-6-21(28)26-13-24-18-12-15(22)8-10-19(18)26/h7-13H,2-6,23H2,1H3,(H,25,27)
InChIKeyHSBSVQOGWXXULW-UHFFFAOYSA-N
XLogP4.92
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4-bromophenyl)nonanamide
CID 65449103
N-(2-amino-4-methylphenyl)-2-(4-bromophenoxy)acetamide
CID 43376437
N-(2-amino-4-methylphenyl)-2-(benzimidazol-1-yl)acetamide
CID 43376196
3-(5,6-dimethylbenzimidazol-1-yl)-N-(2,4-dimethylphenyl)propanamide
CID 861961
4-amino-N-(2-bromo-5-methylphenyl)butanamide
CID 82757472
N-(4-bromo-2-methylphenyl)octanamide
CID 4582485
N-(2-bromo-5-methylphenyl)decanamide
CID 82757665
N-(2-amino-5-methylphenyl)heptanamide
CID 114752035
4-(2-aminophenoxy)-N-(2-bromo-4-methylphenyl)butanamide
CID 84551759
N-(2-amino-4-bromophenyl)-2-chloroacetamide
CID 66911433
N-(2-amino-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 61297344
N-(2-bromo-4-methylphenyl)-4-(4-methylphenoxy)butanamide
CID 7695554

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-methylphenyl)-7-(5-bromobenzimidazol-1-yl)-7-oxoheptanamide?
The IUPAC name of N-(2-amino-4-methylphenyl)-7-(5-bromobenzimidazol-1-yl)-7-oxoheptanamide (CID 71483977) is N-(2-amino-4-methylphenyl)-7-(5-bromobenzimidazol-1-yl)-7-oxoheptanamide.
What is the SMILES notation for N-(2-amino-4-methylphenyl)-7-(5-bromobenzimidazol-1-yl)-7-oxoheptanamide?
The canonical SMILES for N-(2-amino-4-methylphenyl)-7-(5-bromobenzimidazol-1-yl)-7-oxoheptanamide is Cc1ccc(NC(=O)CCCCCC(=O)n2cnc3cc(Br)ccc32)c(N)c1.
What is the InChIKey of N-(2-amino-4-methylphenyl)-7-(5-bromobenzimidazol-1-yl)-7-oxoheptanamide?
The InChIKey is HSBSVQOGWXXULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O2/c1-14-7-9-17(16(23)11-14)25-20(27)5-3-2-4-6-21(28)26-13-24-18-12-15(22)8-10-19(18)26/h7-13H,2-6,23H2,1H3,(H,25,27).
What are the key properties of N-(2-amino-4-methylphenyl)-7-(5-bromobenzimidazol-1-yl)-7-oxoheptanamide?
N-(2-amino-4-methylphenyl)-7-(5-bromobenzimidazol-1-yl)-7-oxoheptanamide has a molecular weight of 443.35 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-methylphenyl)-7-(5-bromobenzimidazol-1-yl)-7-oxoheptanamide is sourced from PubChem (CID 71483977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).