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

C26H25ClN4O2 — CID 17031461

IUPACN-[3-[1-[2-(4-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCCc1nc2ccccc2n1CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H25ClN4O2/c1-18-7-2-3-8-21(18)26(33)28-16-6-11-24-30-22-9-4-5-10-23(22)31(24)17-25(32)29-20-14-12-19(27)13-15-20/h2-5,7-10,12-15H,6,11,16-17H2,1H3,(H,28,33)(H,29,32)
InChIKeyDGQJKYNYWAFUIB-UHFFFAOYSA-N
MW460.97 g/mol
LogP5.00
Rot. Bonds8

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

N-[3-[1-[2-(4-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide (PubChem CID 17031461) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is N-[3-[1-[2-(4-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-[2-(4-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
PubChem CID17031461
Molecular FormulaC26H25ClN4O2
Molecular Weight460.97 g/mol
Exact Mass460.17
IUPAC NameN-[3-[1-[2-(4-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCCc1nc2ccccc2n1CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H25ClN4O2/c1-18-7-2-3-8-21(18)26(33)28-16-6-11-24-30-22-9-4-5-10-23(22)31(24)17-25(32)29-20-14-12-19(27)13-15-20/h2-5,7-10,12-15H,6,11,16-17H2,1H3,(H,28,33)(H,29,32)
InChIKeyDGQJKYNYWAFUIB-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

N-[3-[1-[2-(3,4-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
CID 17031470
2-methyl-N-[3-[1-[2-(2-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide
CID 17031446
2-methyl-N-[3-[1-[2-(3-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide
CID 17031451
N-[2-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 17030725
N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-chlorobenzamide
CID 17031656
2-methyl-N-[3-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide
CID 17031456
2-chloro-N-[3-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide
CID 17031501
N-[3-(1-ethylbenzimidazol-2-yl)propyl]-2-methylbenzamide
CID 16982340
N-[2-[1-(2-anilino-2-oxoethyl)benzimidazol-2-yl]ethyl]-4-chlorobenzamide
CID 17030906
2-methyl-N-[[1-[2-(4-methylanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]benzamide
CID 17029366
N-[[1-(2-anilino-2-oxoethyl)benzimidazol-2-yl]methyl]-2-methylbenzamide
CID 17029353
N-[3-[1-[2-(3-ethoxypropylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
CID 17031444

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-(4-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide?
The IUPAC name of N-[3-[1-[2-(4-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide (CID 17031461) is N-[3-[1-[2-(4-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[1-[2-(4-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[1-[2-(4-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCCCc1nc2ccccc2n1CC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[3-[1-[2-(4-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide?
The InChIKey is DGQJKYNYWAFUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2/c1-18-7-2-3-8-21(18)26(33)28-16-6-11-24-30-22-9-4-5-10-23(22)31(24)17-25(32)29-20-14-12-19(27)13-15-20/h2-5,7-10,12-15H,6,11,16-17H2,1H3,(H,28,33)(H,29,32).
What are the key properties of N-[3-[1-[2-(4-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide?
N-[3-[1-[2-(4-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-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-(4-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide is sourced from PubChem (CID 17031461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).