2-(1-ethylpiperidin-1-ium-1-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide

C19H26INO3 — CID 44656779

IUPAC2-(1-ethylpiperidin-1-ium-1-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide
SMILESCC[N+]1(CCOC(=O)c2cc3cc(C)ccc3o2)CCCCC1.[I-]
InChIInChI=1S/C19H26NO3.HI/c1-3-20(9-5-4-6-10-20)11-12-22-19(21)18-14-16-13-15(2)7-8-17(16)23-18;/h7-8,13-14H,3-6,9-12H2,1-2H3;1H/q+1;/p-1
InChIKeyOKVKZTCQHJJRQF-UHFFFAOYSA-M
MW443.33 g/mol
LogP0.92
Rot. Bonds5

About 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide

2-(1-ethylpiperidin-1-ium-1-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide (PubChem CID 44656779) has the molecular formula C19H26INO3 and a molecular weight of 443.33 g/mol. Its IUPAC name is 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide.

Molecular Properties

Compound Name2-(1-ethylpiperidin-1-ium-1-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide
PubChem CID44656779
Molecular FormulaC19H26INO3
Molecular Weight443.33 g/mol
Exact Mass443.10
IUPAC Name2-(1-ethylpiperidin-1-ium-1-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide
SMILESCC[N+]1(CCOC(=O)c2cc3cc(C)ccc3o2)CCCCC1.[I-]
InChIInChI=1S/C19H26NO3.HI/c1-3-20(9-5-4-6-10-20)11-12-22-19(21)18-14-16-13-15(2)7-8-17(16)23-18;/h7-8,13-14H,3-6,9-12H2,1-2H3;1H/q+1;/p-1
InChIKeyOKVKZTCQHJJRQF-UHFFFAOYSA-M
XLogP0.92
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylmorpholin-4-ium-4-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide
CID 45127728
ethyl 5-hydroxy-1-benzofuran-2-carboxylate;ethyl 5-methyl-1-benzofuran-2-carboxylate;methane;tribromoborane
CID 158156070
3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propan-1-one
CID 105131900
1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 15549614
1-(5-methyl-1-benzofuran-2-yl)hexan-1-one
CID 115808102
N,5-dimethyl-N-propyl-1-benzofuran-2-carboxamide
CID 177170487
[4-(diethylamino)-3-methylbutan-2-yl] 5-methyl-1-benzofuran-2-carboxylate
CID 45067897
N-(2-aminobutyl)-5-methyl-1-benzofuran-2-carboxamide
CID 63731357
(1-methoxycyclobutyl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 114726107
N-cyclopentyl-5-methyl-1-benzofuran-2-carboxamide
CID 17015654
N-(2-chloroethyl)-N,5-dimethyl-1-benzofuran-2-carboxamide
CID 63391619
1-(5-methyl-1-benzofuran-2-yl)-2-(propylamino)ethanone
CID 114736423

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide?
The IUPAC name of 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide (CID 44656779) is 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide.
What is the SMILES notation for 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide?
The canonical SMILES for 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide is CC[N+]1(CCOC(=O)c2cc3cc(C)ccc3o2)CCCCC1.[I-].
What is the InChIKey of 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide?
The InChIKey is OKVKZTCQHJJRQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H26NO3.HI/c1-3-20(9-5-4-6-10-20)11-12-22-19(21)18-14-16-13-15(2)7-8-17(16)23-18;/h7-8,13-14H,3-6,9-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide?
2-(1-ethylpiperidin-1-ium-1-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide has a molecular weight of 443.33 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide is sourced from PubChem (CID 44656779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).