3-[(3-bromo-2-phenyl-1-benzofuran-5-yl)methyl]-5-butan-2-yl-2-ethylimidazole-4-carboxamide

C25H26BrN3O2 — CID 70985233

IUPAC3-[(3-bromo-2-phenyl-1-benzofuran-5-yl)methyl]-5-butan-2-yl-2-ethylimidazole-4-carboxamide
SMILESCCc1nc(C(C)CC)c(C(N)=O)n1Cc1ccc2oc(-c3ccccc3)c(Br)c2c1
InChIInChI=1S/C25H26BrN3O2/c1-4-15(3)22-23(25(27)30)29(20(5-2)28-22)14-16-11-12-19-18(13-16)21(26)24(31-19)17-9-7-6-8-10-17/h6-13,15H,4-5,14H2,1-3H3,(H2,27,30)
InChIKeyOIOMWVCBVHFKDI-UHFFFAOYSA-N
MW480.41 g/mol
LogP6.28
Rot. Bonds7

About 3-[(3-bromo-2-phenyl-1-benzofuran-5-yl)methyl]-5-butan-2-yl-2-ethylimidazole-4-carboxamide

3-[(3-bromo-2-phenyl-1-benzofuran-5-yl)methyl]-5-butan-2-yl-2-ethylimidazole-4-carboxamide (PubChem CID 70985233) has the molecular formula C25H26BrN3O2 and a molecular weight of 480.41 g/mol. Its IUPAC name is 3-[(3-bromo-2-phenyl-1-benzofuran-5-yl)methyl]-5-butan-2-yl-2-ethylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[(3-bromo-2-phenyl-1-benzofuran-5-yl)methyl]-5-butan-2-yl-2-ethylimidazole-4-carboxamide
PubChem CID70985233
Molecular FormulaC25H26BrN3O2
Molecular Weight480.41 g/mol
Exact Mass479.12
IUPAC Name3-[(3-bromo-2-phenyl-1-benzofuran-5-yl)methyl]-5-butan-2-yl-2-ethylimidazole-4-carboxamide
SMILESCCc1nc(C(C)CC)c(C(N)=O)n1Cc1ccc2oc(-c3ccccc3)c(Br)c2c1
InChIInChI=1S/C25H26BrN3O2/c1-4-15(3)22-23(25(27)30)29(20(5-2)28-22)14-16-11-12-19-18(13-16)21(26)24(31-19)17-9-7-6-8-10-17/h6-13,15H,4-5,14H2,1-3H3,(H2,27,30)
InChIKeyOIOMWVCBVHFKDI-UHFFFAOYSA-N
XLogP6.28
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide
CID 19026320
ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate
CID 10008932
2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid
CID 19026323
[2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-tert-butylcarbamic acid
CID 67893010
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-ethyl-N-methylimidazole-4-carboxamide
CID 10371673
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,2,5-triethylimidazole-4-carboxamide
CID 67904562
3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 19022800
ethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate
CID 10027619
N-[2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 10348296
methyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2-ethylimidazo[4,5-b]pyridine-5-carboxylate
CID 19022756
3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid
CID 67892950
ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate
CID 11758279

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-phenyl-1-benzofuran-5-yl)methyl]-5-butan-2-yl-2-ethylimidazole-4-carboxamide?
The IUPAC name of 3-[(3-bromo-2-phenyl-1-benzofuran-5-yl)methyl]-5-butan-2-yl-2-ethylimidazole-4-carboxamide (CID 70985233) is 3-[(3-bromo-2-phenyl-1-benzofuran-5-yl)methyl]-5-butan-2-yl-2-ethylimidazole-4-carboxamide.
What is the SMILES notation for 3-[(3-bromo-2-phenyl-1-benzofuran-5-yl)methyl]-5-butan-2-yl-2-ethylimidazole-4-carboxamide?
The canonical SMILES for 3-[(3-bromo-2-phenyl-1-benzofuran-5-yl)methyl]-5-butan-2-yl-2-ethylimidazole-4-carboxamide is CCc1nc(C(C)CC)c(C(N)=O)n1Cc1ccc2oc(-c3ccccc3)c(Br)c2c1.
What is the InChIKey of 3-[(3-bromo-2-phenyl-1-benzofuran-5-yl)methyl]-5-butan-2-yl-2-ethylimidazole-4-carboxamide?
The InChIKey is OIOMWVCBVHFKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O2/c1-4-15(3)22-23(25(27)30)29(20(5-2)28-22)14-16-11-12-19-18(13-16)21(26)24(31-19)17-9-7-6-8-10-17/h6-13,15H,4-5,14H2,1-3H3,(H2,27,30).
What are the key properties of 3-[(3-bromo-2-phenyl-1-benzofuran-5-yl)methyl]-5-butan-2-yl-2-ethylimidazole-4-carboxamide?
3-[(3-bromo-2-phenyl-1-benzofuran-5-yl)methyl]-5-butan-2-yl-2-ethylimidazole-4-carboxamide has a molecular weight of 480.41 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-phenyl-1-benzofuran-5-yl)methyl]-5-butan-2-yl-2-ethylimidazole-4-carboxamide is sourced from PubChem (CID 70985233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).