N-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide

C23H20BrN3O — CID 17009321

IUPACN-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide
SMILESCC(NC(=O)c1ccc(Br)cc1)c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C23H20BrN3O/c1-16(25-23(28)18-11-13-19(24)14-12-18)22-26-20-9-5-6-10-21(20)27(22)15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3,(H,25,28)
InChIKeyJCGNNOKEWFOOCY-UHFFFAOYSA-N
MW434.34 g/mol
LogP5.34
Rot. Bonds5

About N-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide

N-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide (PubChem CID 17009321) has the molecular formula C23H20BrN3O and a molecular weight of 434.34 g/mol. Its IUPAC name is N-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide
PubChem CID17009321
Molecular FormulaC23H20BrN3O
Molecular Weight434.34 g/mol
Exact Mass433.08
IUPAC NameN-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide
SMILESCC(NC(=O)c1ccc(Br)cc1)c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C23H20BrN3O/c1-16(25-23(28)18-11-13-19(24)14-12-18)22-26-20-9-5-6-10-21(20)27(22)15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3,(H,25,28)
InChIKeyJCGNNOKEWFOOCY-UHFFFAOYSA-N
XLogP5.34
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.34
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(1-benzylbenzimidazol-2-yl)ethyl]-4-chlorobenzamide
CID 7007721
4-bromo-N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009330
N-[1-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967343
4-bromo-N-[1-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]benzamide
CID 17009305
4-bromo-N-[1-(1-prop-2-enylbenzimidazol-2-yl)ethyl]benzamide
CID 17009306
4-bromo-N-[1-(1-octylbenzimidazol-2-yl)ethyl]benzamide
CID 17009314
N-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]benzamide
CID 5400747
N-[(1S)-1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 40910160
N-[1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 4754925
4-bromo-N-[1-[1-(2-ethoxyethyl)benzimidazol-2-yl]ethyl]benzamide
CID 17009430
4-chloro-N-[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009491
N-[1-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-bromobenzamide
CID 17009443

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide?
The IUPAC name of N-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide (CID 17009321) is N-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide.
What is the SMILES notation for N-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide?
The canonical SMILES for N-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide is CC(NC(=O)c1ccc(Br)cc1)c1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of N-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide?
The InChIKey is JCGNNOKEWFOOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O/c1-16(25-23(28)18-11-13-19(24)14-12-18)22-26-20-9-5-6-10-21(20)27(22)15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3,(H,25,28).
What are the key properties of N-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide?
N-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide has a molecular weight of 434.34 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide is sourced from PubChem (CID 17009321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).