2-(diethylamino)ethyl 5-(methoxymethyl)-1-benzofuran-2-carboxylate;iodomethane

C18H26INO4 — CID 3243438

IUPAC2-(diethylamino)ethyl 5-(methoxymethyl)-1-benzofuran-2-carboxylate;iodomethane
SMILESCCN(CC)CCOC(=O)c1cc2cc(COC)ccc2o1.CI
InChIInChI=1S/C17H23NO4.CH3I/c1-4-18(5-2)8-9-21-17(19)16-11-14-10-13(12-20-3)6-7-15(14)22-16;1-2/h6-7,10-11H,4-5,8-9,12H2,1-3H3;1H3
InChIKeyLKWCNZWKYASIAJ-UHFFFAOYSA-N
MW447.31 g/mol
LogP4.13
Rot. Bonds8

About 2-(diethylamino)ethyl 5-(methoxymethyl)-1-benzofuran-2-carboxylate;iodomethane

2-(diethylamino)ethyl 5-(methoxymethyl)-1-benzofuran-2-carboxylate;iodomethane (PubChem CID 3243438) has the molecular formula C18H26INO4 and a molecular weight of 447.31 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 5-(methoxymethyl)-1-benzofuran-2-carboxylate;iodomethane.

Molecular Properties

Compound Name2-(diethylamino)ethyl 5-(methoxymethyl)-1-benzofuran-2-carboxylate;iodomethane
PubChem CID3243438
Molecular FormulaC18H26INO4
Molecular Weight447.31 g/mol
Exact Mass447.09
IUPAC Name2-(diethylamino)ethyl 5-(methoxymethyl)-1-benzofuran-2-carboxylate;iodomethane
SMILESCCN(CC)CCOC(=O)c1cc2cc(COC)ccc2o1.CI
InChIInChI=1S/C17H23NO4.CH3I/c1-4-18(5-2)8-9-21-17(19)16-11-14-10-13(12-20-3)6-7-15(14)22-16;1-2/h6-7,10-11H,4-5,8-9,12H2,1-3H3;1H3
InChIKeyLKWCNZWKYASIAJ-UHFFFAOYSA-N
XLogP4.13
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Budiodarone
CID 9833332
2-(benzofuran-2-yl)-6-morpholino-4H-pyran-4-one
CID 16204045
[1-[Benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 4537700
[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506284
3-Morpholin-4-ylmethyl-benzofuran-2-carboxylic acid ethyl ester
CID 6603178
Benzofuran-2-carboxylic acid 3-dimethylamino-propyl ester
CID 2913774
5-(Methoxymethyl)-1-benzofuran-2-carboxylic acid
CID 3239885
[1-(4-Methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 4786229
3-Methyl-benzofuran-2-carboxylic acid 3-dimethylamino-1-methyl-propyl ester
CID 6602579
2-Piperidin-1-ylethyl 1-benzofuran-2-carboxylate hydrochloride
CID 6603492
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186969
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186976

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 5-(methoxymethyl)-1-benzofuran-2-carboxylate;iodomethane?
The IUPAC name of 2-(diethylamino)ethyl 5-(methoxymethyl)-1-benzofuran-2-carboxylate;iodomethane (CID 3243438) is 2-(diethylamino)ethyl 5-(methoxymethyl)-1-benzofuran-2-carboxylate;iodomethane.
What is the SMILES notation for 2-(diethylamino)ethyl 5-(methoxymethyl)-1-benzofuran-2-carboxylate;iodomethane?
The canonical SMILES for 2-(diethylamino)ethyl 5-(methoxymethyl)-1-benzofuran-2-carboxylate;iodomethane is CCN(CC)CCOC(=O)c1cc2cc(COC)ccc2o1.CI.
What is the InChIKey of 2-(diethylamino)ethyl 5-(methoxymethyl)-1-benzofuran-2-carboxylate;iodomethane?
The InChIKey is LKWCNZWKYASIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4.CH3I/c1-4-18(5-2)8-9-21-17(19)16-11-14-10-13(12-20-3)6-7-15(14)22-16;1-2/h6-7,10-11H,4-5,8-9,12H2,1-3H3;1H3.
What are the key properties of 2-(diethylamino)ethyl 5-(methoxymethyl)-1-benzofuran-2-carboxylate;iodomethane?
2-(diethylamino)ethyl 5-(methoxymethyl)-1-benzofuran-2-carboxylate;iodomethane has a molecular weight of 447.31 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 5-(methoxymethyl)-1-benzofuran-2-carboxylate;iodomethane is sourced from PubChem (CID 3243438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).