N-[5-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pentyl]-3-chlorobenzamide

C22H23BrClN3O — CID 16990406

IUPACN-[5-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pentyl]-3-chlorobenzamide
SMILESC=C(Br)Cn1c(CCCCCNC(=O)c2cccc(Cl)c2)nc2ccccc21
InChIInChI=1S/C22H23BrClN3O/c1-16(23)15-27-20-11-5-4-10-19(20)26-21(27)12-3-2-6-13-25-22(28)17-8-7-9-18(24)14-17/h4-5,7-11,14H,1-3,6,12-13,15H2,(H,25,28)
InChIKeyKLFZFDHSYKBAKI-UHFFFAOYSA-N
MW460.80 g/mol
LogP5.74
Rot. Bonds9

About N-[5-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pentyl]-3-chlorobenzamide

N-[5-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pentyl]-3-chlorobenzamide (PubChem CID 16990406) has the molecular formula C22H23BrClN3O and a molecular weight of 460.80 g/mol. Its IUPAC name is N-[5-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pentyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[5-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pentyl]-3-chlorobenzamide
PubChem CID16990406
Molecular FormulaC22H23BrClN3O
Molecular Weight460.80 g/mol
Exact Mass459.07
IUPAC NameN-[5-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pentyl]-3-chlorobenzamide
SMILESC=C(Br)Cn1c(CCCCCNC(=O)c2cccc(Cl)c2)nc2ccccc21
InChIInChI=1S/C22H23BrClN3O/c1-16(23)15-27-20-11-5-4-10-19(20)26-21(27)12-3-2-6-13-25-22(28)17-8-7-9-18(24)14-17/h4-5,7-11,14H,1-3,6,12-13,15H2,(H,25,28)
InChIKeyKLFZFDHSYKBAKI-UHFFFAOYSA-N
XLogP5.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.80
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[5-[1-(3-methylbutyl)benzimidazol-2-yl]pentyl]benzamide
CID 16990411
3-chloro-N-[5-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990438
N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide
CID 16990536
3-chloro-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide
CID 16983472
3-chloro-N-[5-[1-(2-methylbutyl)benzimidazol-2-yl]pentyl]benzamide
CID 16990410
N-[3-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide
CID 16983601
3-chloro-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990550
3-chloro-N-[2-(1-decylbenzimidazol-2-yl)ethyl]benzamide
CID 16977909
N-[5-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pentyl]furan-2-carboxamide
CID 16994618
3-chloro-N-[5-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990522
3-chloro-N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990456
3-bromo-N-[5-(1-ethylbenzimidazol-2-yl)pentyl]benzamide
CID 16990563

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pentyl]-3-chlorobenzamide?
The IUPAC name of N-[5-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pentyl]-3-chlorobenzamide (CID 16990406) is N-[5-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pentyl]-3-chlorobenzamide.
What is the SMILES notation for N-[5-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pentyl]-3-chlorobenzamide?
The canonical SMILES for N-[5-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pentyl]-3-chlorobenzamide is C=C(Br)Cn1c(CCCCCNC(=O)c2cccc(Cl)c2)nc2ccccc21.
What is the InChIKey of N-[5-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pentyl]-3-chlorobenzamide?
The InChIKey is KLFZFDHSYKBAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClN3O/c1-16(23)15-27-20-11-5-4-10-19(20)26-21(27)12-3-2-6-13-25-22(28)17-8-7-9-18(24)14-17/h4-5,7-11,14H,1-3,6,12-13,15H2,(H,25,28).
What are the key properties of N-[5-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pentyl]-3-chlorobenzamide?
N-[5-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pentyl]-3-chlorobenzamide has a molecular weight of 460.80 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pentyl]-3-chlorobenzamide is sourced from PubChem (CID 16990406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).