(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C21H21BrN2O3 — CID 986586

IUPAC(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3oc4ccc(Br)cc4c3C)CC2)cc1
InChIInChI=1S/C21H21BrN2O3/c1-14-18-13-15(22)3-8-19(18)27-20(14)21(25)24-11-9-23(10-12-24)16-4-6-17(26-2)7-5-16/h3-8,13H,9-12H2,1-2H3
InChIKeyNDMJRACVCJHQBS-UHFFFAOYSA-N
MW429.31 g/mol
LogP4.47
Rot. Bonds3

About (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 986586) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID986586
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3oc4ccc(Br)cc4c3C)CC2)cc1
InChIInChI=1S/C21H21BrN2O3/c1-14-18-13-15(22)3-8-19(18)27-20(14)21(25)24-11-9-23(10-12-24)16-4-6-17(26-2)7-5-16/h3-8,13H,9-12H2,1-2H3
InChIKeyNDMJRACVCJHQBS-UHFFFAOYSA-N
XLogP4.47
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 986586) is (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3oc4ccc(Br)cc4c3C)CC2)cc1.
What is the InChIKey of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is NDMJRACVCJHQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-14-18-13-15(22)3-8-19(18)27-20(14)21(25)24-11-9-23(10-12-24)16-4-6-17(26-2)7-5-16/h3-8,13H,9-12H2,1-2H3.
What are the key properties of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 429.31 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 986586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).