N,N-dibenzyl-2-(iodomethyl)-5-methyl-2,3-dihydrofuran-4-carboxamide

C21H22INO2 — CID 11037666

IUPACN,N-dibenzyl-2-(iodomethyl)-5-methyl-2,3-dihydrofuran-4-carboxamide
SMILESCC1=C(C(=O)N(Cc2ccccc2)Cc2ccccc2)CC(CI)O1
InChIInChI=1S/C21H22INO2/c1-16-20(12-19(13-22)25-16)21(24)23(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3
InChIKeyGFOFRXFMCYGADJ-UHFFFAOYSA-N
MW447.32 g/mol
LogP4.71
Rot. Bonds6

About N,N-dibenzyl-2-(iodomethyl)-5-methyl-2,3-dihydrofuran-4-carboxamide

N,N-dibenzyl-2-(iodomethyl)-5-methyl-2,3-dihydrofuran-4-carboxamide (PubChem CID 11037666) has the molecular formula C21H22INO2 and a molecular weight of 447.32 g/mol. Its IUPAC name is N,N-dibenzyl-2-(iodomethyl)-5-methyl-2,3-dihydrofuran-4-carboxamide.

Molecular Properties

Compound NameN,N-dibenzyl-2-(iodomethyl)-5-methyl-2,3-dihydrofuran-4-carboxamide
PubChem CID11037666
Molecular FormulaC21H22INO2
Molecular Weight447.32 g/mol
Exact Mass447.07
IUPAC NameN,N-dibenzyl-2-(iodomethyl)-5-methyl-2,3-dihydrofuran-4-carboxamide
SMILESCC1=C(C(=O)N(Cc2ccccc2)Cc2ccccc2)CC(CI)O1
InChIInChI=1S/C21H22INO2/c1-16-20(12-19(13-22)25-16)21(24)23(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3
InChIKeyGFOFRXFMCYGADJ-UHFFFAOYSA-N
XLogP4.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,N-dibenzyl-2-(iodomethyl)-5-methyl-2,3-dihydrofuran-4-carboxamide?
The IUPAC name of N,N-dibenzyl-2-(iodomethyl)-5-methyl-2,3-dihydrofuran-4-carboxamide (CID 11037666) is N,N-dibenzyl-2-(iodomethyl)-5-methyl-2,3-dihydrofuran-4-carboxamide.
What is the SMILES notation for N,N-dibenzyl-2-(iodomethyl)-5-methyl-2,3-dihydrofuran-4-carboxamide?
The canonical SMILES for N,N-dibenzyl-2-(iodomethyl)-5-methyl-2,3-dihydrofuran-4-carboxamide is CC1=C(C(=O)N(Cc2ccccc2)Cc2ccccc2)CC(CI)O1.
What is the InChIKey of N,N-dibenzyl-2-(iodomethyl)-5-methyl-2,3-dihydrofuran-4-carboxamide?
The InChIKey is GFOFRXFMCYGADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22INO2/c1-16-20(12-19(13-22)25-16)21(24)23(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3.
What are the key properties of N,N-dibenzyl-2-(iodomethyl)-5-methyl-2,3-dihydrofuran-4-carboxamide?
N,N-dibenzyl-2-(iodomethyl)-5-methyl-2,3-dihydrofuran-4-carboxamide has a molecular weight of 447.32 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-(iodomethyl)-5-methyl-2,3-dihydrofuran-4-carboxamide is sourced from PubChem (CID 11037666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).