2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride

C17H22ClNO3 — CID 44657185

IUPAC2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride
SMILESCc1c(C(=O)OCC[NH+]2CCCCC2)oc2ccccc12.[Cl-]
InChIInChI=1S/C17H21NO3.ClH/c1-13-14-7-3-4-8-15(14)21-16(13)17(19)20-12-11-18-9-5-2-6-10-18;/h3-4,7-8H,2,5-6,9-12H2,1H3;1H
InChIKeyLOVXXQBEUFUKET-UHFFFAOYSA-N
MW323.82 g/mol
LogP-1.03
Rot. Bonds4

About 2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride

2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride (PubChem CID 44657185) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is 2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride.

Molecular Properties

Compound Name2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride
PubChem CID44657185
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride
SMILESCc1c(C(=O)OCC[NH+]2CCCCC2)oc2ccccc12.[Cl-]
InChIInChI=1S/C17H21NO3.ClH/c1-13-14-7-3-4-8-15(14)21-16(13)17(19)20-12-11-18-9-5-2-6-10-18;/h3-4,7-8H,2,5-6,9-12H2,1H3;1H
InChIKeyLOVXXQBEUFUKET-UHFFFAOYSA-N
XLogP-1.03
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
2-piperidin-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate
CID 649473
butyl 3-methyl-1-benzofuran-2-carboxylate
CID 78915206
ethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium
CID 3143037
(1-ethylpiperidin-1-ium-1-yl)methyl 3-methyl-1-benzofuran-2-carboxylate iodide
CID 44655993
[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653287
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2637047
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653300
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2410420
(2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate
CID 7239384
(3-oxocyclohexen-1-yl) 3-methyl-1-benzofuran-2-carboxylate
CID 175305783
(3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7961129

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride?
The IUPAC name of 2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride (CID 44657185) is 2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride.
What is the SMILES notation for 2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride?
The canonical SMILES for 2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride is Cc1c(C(=O)OCC[NH+]2CCCCC2)oc2ccccc12.[Cl-].
What is the InChIKey of 2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride?
The InChIKey is LOVXXQBEUFUKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3.ClH/c1-13-14-7-3-4-8-15(14)21-16(13)17(19)20-12-11-18-9-5-2-6-10-18;/h3-4,7-8H,2,5-6,9-12H2,1H3;1H.
What are the key properties of 2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride?
2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride has a molecular weight of 323.82 g/mol, XLogP of -1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride is sourced from PubChem (CID 44657185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).