5-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide

C24H27BrN2O3 — CID 4966753

IUPAC5-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2oc3ccc(Br)cc3c2C)N2CCCCC2)cc1
InChIInChI=1S/C24H27BrN2O3/c1-16-20-14-18(25)8-11-22(20)30-23(16)24(28)26-15-21(27-12-4-3-5-13-27)17-6-9-19(29-2)10-7-17/h6-11,14,21H,3-5,12-13,15H2,1-2H3,(H,26,28)
InChIKeyJUJOIIRNEAIGDF-UHFFFAOYSA-N
MW471.40 g/mol
LogP5.47
Rot. Bonds6

About 5-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide

5-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 4966753) has the molecular formula C24H27BrN2O3 and a molecular weight of 471.40 g/mol. Its IUPAC name is 5-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID4966753
Molecular FormulaC24H27BrN2O3
Molecular Weight471.40 g/mol
Exact Mass470.12
IUPAC Name5-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2oc3ccc(Br)cc3c2C)N2CCCCC2)cc1
InChIInChI=1S/C24H27BrN2O3/c1-16-20-14-18(25)8-11-22(20)30-23(16)24(28)26-15-21(27-12-4-3-5-13-27)17-6-9-19(29-2)10-7-17/h6-11,14,21H,3-5,12-13,15H2,1-2H3,(H,26,28)
InChIKeyJUJOIIRNEAIGDF-UHFFFAOYSA-N
XLogP5.47
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide (CID 4966753) is 5-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide is COc1ccc(C(CNC(=O)c2oc3ccc(Br)cc3c2C)N2CCCCC2)cc1.
What is the InChIKey of 5-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is JUJOIIRNEAIGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O3/c1-16-20-14-18(25)8-11-22(20)30-23(16)24(28)26-15-21(27-12-4-3-5-13-27)17-6-9-19(29-2)10-7-17/h6-11,14,21H,3-5,12-13,15H2,1-2H3,(H,26,28).
What are the key properties of 5-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide?
5-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 471.40 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4966753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).