N-[3-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide

C26H25ClN4O2 — CID 17031599

IUPACN-[3-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCc2nc3ccccc3n2CC(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C26H25ClN4O2/c1-18-11-13-19(14-12-18)26(33)28-15-5-10-24-30-22-8-2-3-9-23(22)31(24)17-25(32)29-21-7-4-6-20(27)16-21/h2-4,6-9,11-14,16H,5,10,15,17H2,1H3,(H,28,33)(H,29,32)
InChIKeyFUZYVHWRGKXOBW-UHFFFAOYSA-N
MW460.97 g/mol
LogP5.00
Rot. Bonds8

About N-[3-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide

N-[3-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide (PubChem CID 17031599) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is N-[3-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide
PubChem CID17031599
Molecular FormulaC26H25ClN4O2
Molecular Weight460.97 g/mol
Exact Mass460.17
IUPAC NameN-[3-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCc2nc3ccccc3n2CC(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C26H25ClN4O2/c1-18-11-13-19(14-12-18)26(33)28-15-5-10-24-30-22-8-2-3-9-23(22)31(24)17-25(32)29-21-7-4-6-20(27)16-21/h2-4,6-9,11-14,16H,5,10,15,17H2,1H3,(H,28,33)(H,29,32)
InChIKeyFUZYVHWRGKXOBW-UHFFFAOYSA-N
XLogP5.00
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17030913
2-chloro-N-[3-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide
CID 17031501
N-(3-chlorophenyl)-2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]acetamide
CID 17031158
4-chloro-N-[[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]benzamide
CID 17029556
N-[3-[1-[2-(4-ethoxyanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide
CID 17031611
N-[3-[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide
CID 17031580
N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-chlorobenzamide
CID 17031656
2-methyl-N-[3-[1-[2-(3-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide
CID 17031451
N-[2-[1-(2-anilino-2-oxoethyl)benzimidazol-2-yl]ethyl]-4-chlorobenzamide
CID 17030906
N-[1-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 17029694
N-[3-(1-benzylbenzimidazol-2-yl)propyl]-4-methylbenzamide
CID 16984267
N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-4-methylbenzamide
CID 16984277

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide?
The IUPAC name of N-[3-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide (CID 17031599) is N-[3-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCCc2nc3ccccc3n2CC(=O)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of N-[3-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide?
The InChIKey is FUZYVHWRGKXOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2/c1-18-11-13-19(14-12-18)26(33)28-15-5-10-24-30-22-8-2-3-9-23(22)31(24)17-25(32)29-21-7-4-6-20(27)16-21/h2-4,6-9,11-14,16H,5,10,15,17H2,1H3,(H,28,33)(H,29,32).
What are the key properties of N-[3-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide?
N-[3-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide has a molecular weight of 460.97 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide is sourced from PubChem (CID 17031599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).