4-bromo-N-[1-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]ethyl]benzamide

C20H20BrN3O2 — CID 17009461

IUPAC4-bromo-N-[1-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]ethyl]benzamide
SMILESCC(=O)C(C)n1c(C(C)NC(=O)c2ccc(Br)cc2)nc2ccccc21
InChIInChI=1S/C20H20BrN3O2/c1-12(22-20(26)15-8-10-16(21)11-9-15)19-23-17-6-4-5-7-18(17)24(19)13(2)14(3)25/h4-13H,1-3H3,(H,22,26)
InChIKeyVDNJYJSBPDZKQX-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.44
Rot. Bonds5

About 4-bromo-N-[1-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]ethyl]benzamide

4-bromo-N-[1-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]ethyl]benzamide (PubChem CID 17009461) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is 4-bromo-N-[1-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]ethyl]benzamide
PubChem CID17009461
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name4-bromo-N-[1-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]ethyl]benzamide
SMILESCC(=O)C(C)n1c(C(C)NC(=O)c2ccc(Br)cc2)nc2ccccc21
InChIInChI=1S/C20H20BrN3O2/c1-12(22-20(26)15-8-10-16(21)11-9-15)19-23-17-6-4-5-7-18(17)24(19)13(2)14(3)25/h4-13H,1-3H3,(H,22,26)
InChIKeyVDNJYJSBPDZKQX-UHFFFAOYSA-N
XLogP4.44
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide
CID 17009321
4-bromo-N-[2-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]ethyl]benzamide
CID 16977590
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
4-bromo-N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009330
4-bromo-N-[1-[1-(2-ethoxyethyl)benzimidazol-2-yl]ethyl]benzamide
CID 17009430
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide
CID 24597937
N-[1-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-bromobenzamide
CID 17009443
4-bromo-N-[1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide
CID 17009403
4-fluoro-N-[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide
CID 751122
N-[(1R)-1-(1-benzoylbenzimidazol-2-yl)ethyl]benzamide
CID 71482011

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[1-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]ethyl]benzamide (CID 17009461) is 4-bromo-N-[1-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[1-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[1-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]ethyl]benzamide is CC(=O)C(C)n1c(C(C)NC(=O)c2ccc(Br)cc2)nc2ccccc21.
What is the InChIKey of 4-bromo-N-[1-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]ethyl]benzamide?
The InChIKey is VDNJYJSBPDZKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-12(22-20(26)15-8-10-16(21)11-9-15)19-23-17-6-4-5-7-18(17)24(19)13(2)14(3)25/h4-13H,1-3H3,(H,22,26).
What are the key properties of 4-bromo-N-[1-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]ethyl]benzamide?
4-bromo-N-[1-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 414.30 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 17009461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).