1-benzyl-N-[[3-(4-bromobutanoylamino)phenyl]methyl]-6-chlorobenzimidazole-2-carboxamide

C26H24BrClN4O2 — CID 139771552

IUPAC1-benzyl-N-[[3-(4-bromobutanoylamino)phenyl]methyl]-6-chlorobenzimidazole-2-carboxamide
SMILESO=C(CCCBr)Nc1cccc(CNC(=O)c2nc3ccc(Cl)cc3n2Cc2ccccc2)c1
InChIInChI=1S/C26H24BrClN4O2/c27-13-5-10-24(33)30-21-9-4-8-19(14-21)16-29-26(34)25-31-22-12-11-20(28)15-23(22)32(25)17-18-6-2-1-3-7-18/h1-4,6-9,11-12,14-15H,5,10,13,16-17H2,(H,29,34)(H,30,33)
InChIKeyJTQLXINAIQCZOE-UHFFFAOYSA-N
MW539.86 g/mol
LogP5.78
Rot. Bonds9

About 1-benzyl-N-[[3-(4-bromobutanoylamino)phenyl]methyl]-6-chlorobenzimidazole-2-carboxamide

1-benzyl-N-[[3-(4-bromobutanoylamino)phenyl]methyl]-6-chlorobenzimidazole-2-carboxamide (PubChem CID 139771552) has the molecular formula C26H24BrClN4O2 and a molecular weight of 539.86 g/mol. Its IUPAC name is 1-benzyl-N-[[3-(4-bromobutanoylamino)phenyl]methyl]-6-chlorobenzimidazole-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[[3-(4-bromobutanoylamino)phenyl]methyl]-6-chlorobenzimidazole-2-carboxamide
PubChem CID139771552
Molecular FormulaC26H24BrClN4O2
Molecular Weight539.86 g/mol
Exact Mass538.08
IUPAC Name1-benzyl-N-[[3-(4-bromobutanoylamino)phenyl]methyl]-6-chlorobenzimidazole-2-carboxamide
SMILESO=C(CCCBr)Nc1cccc(CNC(=O)c2nc3ccc(Cl)cc3n2Cc2ccccc2)c1
InChIInChI=1S/C26H24BrClN4O2/c27-13-5-10-24(33)30-21-9-4-8-19(14-21)16-29-26(34)25-31-22-12-11-20(28)15-23(22)32(25)17-18-6-2-1-3-7-18/h1-4,6-9,11-12,14-15H,5,10,13,16-17H2,(H,29,34)(H,30,33)
InChIKeyJTQLXINAIQCZOE-UHFFFAOYSA-N
XLogP5.78
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.86
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-benzyl-N-[[3-(4-bromobutanoylamino)phenyl]methyl]-6-chlorobenzimidazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-6-chloro-N-[[3-(3-chloropropoxy)phenyl]methyl]benzimidazole-2-carboxamide
CID 139771554
1-benzyl-6-chloro-N-[[2-(4-hydroxybutoxy)phenyl]methyl]benzimidazole-2-carboxamide
CID 139771555
N-[1-(3-aminopropyl)indol-5-yl]-1-benzyl-6-chlorobenzimidazole-2-carboxamide
CID 19600385
N,N'-bis[3-(benzylcarbamoyl)phenyl]nonanediamide
CID 43887216
1-benzyl-6-chloro-N-[2-[1-(2-imidazol-1-ylethyl)indol-3-yl]ethyl]benzimidazole-2-carboxamide
CID 147712717
N-[(3-chlorophenyl)methyl]-3-methyl-4-oxoquinazoline-2-carboxamide
CID 39335309
N,N'-bis(3-chlorophenyl)pentanediamide
CID 1011389
4-N-[(3-chlorophenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 7478442
4-chloro-N-[[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]benzamide
CID 17029556
3-(5-bromopentanoylamino)benzoic acid
CID 107908251
N-[(3-acetamidophenyl)methyl]-1-[(4-chlorophenyl)methyl]indazole-3-carboxamide
CID 166984855
1,2-dibenzyl-6-chlorobenzimidazole
CID 46311010

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[3-(4-bromobutanoylamino)phenyl]methyl]-6-chlorobenzimidazole-2-carboxamide?
The IUPAC name of 1-benzyl-N-[[3-(4-bromobutanoylamino)phenyl]methyl]-6-chlorobenzimidazole-2-carboxamide (CID 139771552) is 1-benzyl-N-[[3-(4-bromobutanoylamino)phenyl]methyl]-6-chlorobenzimidazole-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-[[3-(4-bromobutanoylamino)phenyl]methyl]-6-chlorobenzimidazole-2-carboxamide?
The canonical SMILES for 1-benzyl-N-[[3-(4-bromobutanoylamino)phenyl]methyl]-6-chlorobenzimidazole-2-carboxamide is O=C(CCCBr)Nc1cccc(CNC(=O)c2nc3ccc(Cl)cc3n2Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-N-[[3-(4-bromobutanoylamino)phenyl]methyl]-6-chlorobenzimidazole-2-carboxamide?
The InChIKey is JTQLXINAIQCZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrClN4O2/c27-13-5-10-24(33)30-21-9-4-8-19(14-21)16-29-26(34)25-31-22-12-11-20(28)15-23(22)32(25)17-18-6-2-1-3-7-18/h1-4,6-9,11-12,14-15H,5,10,13,16-17H2,(H,29,34)(H,30,33).
What are the key properties of 1-benzyl-N-[[3-(4-bromobutanoylamino)phenyl]methyl]-6-chlorobenzimidazole-2-carboxamide?
1-benzyl-N-[[3-(4-bromobutanoylamino)phenyl]methyl]-6-chlorobenzimidazole-2-carboxamide has a molecular weight of 539.86 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[3-(4-bromobutanoylamino)phenyl]methyl]-6-chlorobenzimidazole-2-carboxamide is sourced from PubChem (CID 139771552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).