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

C22H24BrN3O2 — CID 39727003

IUPAC5-bromo-3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=O)c2oc3ccc(Br)cc3c2C)ccc1N1CCN(C)CC1
InChIInChI=1S/C22H24BrN3O2/c1-14-12-17(5-6-19(14)26-10-8-25(3)9-11-26)24-22(27)21-15(2)18-13-16(23)4-7-20(18)28-21/h4-7,12-13H,8-11H2,1-3H3,(H,24,27)
InChIKeyIRVRDUYTDBREDH-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.82
Rot. Bonds3

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

5-bromo-3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 39727003) has the molecular formula C22H24BrN3O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide
PubChem CID39727003
Molecular FormulaC22H24BrN3O2
Molecular Weight442.36 g/mol
Exact Mass441.11
IUPAC Name5-bromo-3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=O)c2oc3ccc(Br)cc3c2C)ccc1N1CCN(C)CC1
InChIInChI=1S/C22H24BrN3O2/c1-14-12-17(5-6-19(14)26-10-8-25(3)9-11-26)24-22(27)21-15(2)18-13-16(23)4-7-20(18)28-21/h4-7,12-13H,8-11H2,1-3H3,(H,24,27)
InChIKeyIRVRDUYTDBREDH-UHFFFAOYSA-N
XLogP4.82
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-methyl-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide
CID 2107465
N-(1,3-benzodioxol-5-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 2470869
N-(4-acetylphenyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 2115784
2-(4-bromophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 38172833
5-bromo-N-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 155942919
5-bromo-N-(3-ethynylphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 36663983
5-bromo-3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide
CID 2080519
5-bromo-N-(4-ethoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 3601277
5-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-3-carboxamide
CID 39727257
5-bromo-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
CID 2469337
4-bromo-N-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 22414591
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 24525595

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide (CID 39727003) is 5-bromo-3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide is Cc1cc(NC(=O)c2oc3ccc(Br)cc3c2C)ccc1N1CCN(C)CC1.
What is the InChIKey of 5-bromo-3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is IRVRDUYTDBREDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O2/c1-14-12-17(5-6-19(14)26-10-8-25(3)9-11-26)24-22(27)21-15(2)18-13-16(23)4-7-20(18)28-21/h4-7,12-13H,8-11H2,1-3H3,(H,24,27).
What are the key properties of 5-bromo-3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide?
5-bromo-3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 442.36 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 39727003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).