7-bromo-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide

C21H18BrN3O3 — CID 55685720

IUPAC7-bromo-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide
SMILESCOc1cccc(C(NC(=O)c2cc3cccc(Br)c3o2)c2nccn2C)c1
InChIInChI=1S/C21H18BrN3O3/c1-25-10-9-23-20(25)18(13-5-3-7-15(11-13)27-2)24-21(26)17-12-14-6-4-8-16(22)19(14)28-17/h3-12,18H,1-2H3,(H,24,26)
InChIKeyVKQLPICJWWRALG-UHFFFAOYSA-N
MW440.30 g/mol
LogP4.46
Rot. Bonds5

About 7-bromo-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide

7-bromo-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide (PubChem CID 55685720) has the molecular formula C21H18BrN3O3 and a molecular weight of 440.30 g/mol. Its IUPAC name is 7-bromo-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide
PubChem CID55685720
Molecular FormulaC21H18BrN3O3
Molecular Weight440.30 g/mol
Exact Mass439.05
IUPAC Name7-bromo-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide
SMILESCOc1cccc(C(NC(=O)c2cc3cccc(Br)c3o2)c2nccn2C)c1
InChIInChI=1S/C21H18BrN3O3/c1-25-10-9-23-20(25)18(13-5-3-7-15(11-13)27-2)24-21(26)17-12-14-6-4-8-16(22)19(14)28-17/h3-12,18H,1-2H3,(H,24,26)
InChIKeyVKQLPICJWWRALG-UHFFFAOYSA-N
XLogP4.46
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]furan-2-carboxamide
CID 51269162
N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-phenylacetamide
CID 40720270
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfinylmethyl)benzamide
CID 134024613
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-phenylbenzamide
CID 55453555
2-bromo-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 55457676
N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide
CID 31505088
3-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 51259902
3-(4-methoxyphenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51269269
3-acetamido-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 42923239
2,4-dichloro-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 51269170
4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
CID 31505126
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
CID 51269163

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 7-bromo-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide (CID 55685720) is 7-bromo-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-bromo-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-bromo-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide is COc1cccc(C(NC(=O)c2cc3cccc(Br)c3o2)c2nccn2C)c1.
What is the InChIKey of 7-bromo-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide?
The InChIKey is VKQLPICJWWRALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3/c1-25-10-9-23-20(25)18(13-5-3-7-15(11-13)27-2)24-21(26)17-12-14-6-4-8-16(22)19(14)28-17/h3-12,18H,1-2H3,(H,24,26).
What are the key properties of 7-bromo-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide?
7-bromo-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide has a molecular weight of 440.30 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55685720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).