N-[2-(2-benzyl-5-methoxy-1-benzofuran-3-yl)ethyl]-2-iodoacetamide

C20H20INO3 — CID 11733059

IUPACN-[2-(2-benzyl-5-methoxy-1-benzofuran-3-yl)ethyl]-2-iodoacetamide
SMILESCOc1ccc2oc(Cc3ccccc3)c(CCNC(=O)CI)c2c1
InChIInChI=1S/C20H20INO3/c1-24-15-7-8-18-17(12-15)16(9-10-22-20(23)13-21)19(25-18)11-14-5-3-2-4-6-14/h2-8,12H,9-11,13H2,1H3,(H,22,23)
InChIKeyKPIYNDFSNQTDFP-UHFFFAOYSA-N
MW449.29 g/mol
LogP4.13
Rot. Bonds7

About N-[2-(2-benzyl-5-methoxy-1-benzofuran-3-yl)ethyl]-2-iodoacetamide

N-[2-(2-benzyl-5-methoxy-1-benzofuran-3-yl)ethyl]-2-iodoacetamide (PubChem CID 11733059) has the molecular formula C20H20INO3 and a molecular weight of 449.29 g/mol. Its IUPAC name is N-[2-(2-benzyl-5-methoxy-1-benzofuran-3-yl)ethyl]-2-iodoacetamide.

Molecular Properties

Compound NameN-[2-(2-benzyl-5-methoxy-1-benzofuran-3-yl)ethyl]-2-iodoacetamide
PubChem CID11733059
Molecular FormulaC20H20INO3
Molecular Weight449.29 g/mol
Exact Mass449.05
IUPAC NameN-[2-(2-benzyl-5-methoxy-1-benzofuran-3-yl)ethyl]-2-iodoacetamide
SMILESCOc1ccc2oc(Cc3ccccc3)c(CCNC(=O)CI)c2c1
InChIInChI=1S/C20H20INO3/c1-24-15-7-8-18-17(12-15)16(9-10-22-20(23)13-21)19(25-18)11-14-5-3-2-4-6-14/h2-8,12H,9-11,13H2,1H3,(H,22,23)
InChIKeyKPIYNDFSNQTDFP-UHFFFAOYSA-N
XLogP4.13
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-benzyl-5-methoxy-1-benzofuran-3-yl)ethyl]-2-iodoacetamide?
The IUPAC name of N-[2-(2-benzyl-5-methoxy-1-benzofuran-3-yl)ethyl]-2-iodoacetamide (CID 11733059) is N-[2-(2-benzyl-5-methoxy-1-benzofuran-3-yl)ethyl]-2-iodoacetamide.
What is the SMILES notation for N-[2-(2-benzyl-5-methoxy-1-benzofuran-3-yl)ethyl]-2-iodoacetamide?
The canonical SMILES for N-[2-(2-benzyl-5-methoxy-1-benzofuran-3-yl)ethyl]-2-iodoacetamide is COc1ccc2oc(Cc3ccccc3)c(CCNC(=O)CI)c2c1.
What is the InChIKey of N-[2-(2-benzyl-5-methoxy-1-benzofuran-3-yl)ethyl]-2-iodoacetamide?
The InChIKey is KPIYNDFSNQTDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20INO3/c1-24-15-7-8-18-17(12-15)16(9-10-22-20(23)13-21)19(25-18)11-14-5-3-2-4-6-14/h2-8,12H,9-11,13H2,1H3,(H,22,23).
What are the key properties of N-[2-(2-benzyl-5-methoxy-1-benzofuran-3-yl)ethyl]-2-iodoacetamide?
N-[2-(2-benzyl-5-methoxy-1-benzofuran-3-yl)ethyl]-2-iodoacetamide has a molecular weight of 449.29 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-benzyl-5-methoxy-1-benzofuran-3-yl)ethyl]-2-iodoacetamide is sourced from PubChem (CID 11733059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).