ethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium

C16H22NO3+ — CID 3143037

IUPACethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium
SMILESCC[N+](C)(C)CCOC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C16H22NO3/c1-5-17(3,4)10-11-19-16(18)15-12(2)13-8-6-7-9-14(13)20-15/h6-9H,5,10-11H2,1-4H3/q+1
InChIKeyTZBXFWYEZMKTTD-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.99
Rot. Bonds5

About ethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium

ethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium (PubChem CID 3143037) has the molecular formula C16H22NO3+ and a molecular weight of 276.36 g/mol. Its IUPAC name is ethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium.

Molecular Properties

Compound Nameethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium
PubChem CID3143037
Molecular FormulaC16H22NO3+
Molecular Weight276.36 g/mol
Exact Mass276.16
IUPAC Nameethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium
SMILESCC[N+](C)(C)CCOC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C16H22NO3/c1-5-17(3,4)10-11-19-16(18)15-12(2)13-8-6-7-9-14(13)20-15/h6-9H,5,10-11H2,1-4H3/q+1
InChIKeyTZBXFWYEZMKTTD-UHFFFAOYSA-N
XLogP2.99
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
butyl 3-methyl-1-benzofuran-2-carboxylate
CID 78915206
2-piperidin-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate
CID 649473
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2410420
2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride
CID 44657185
ethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide
CID 24833210
[2-oxo-2-(propylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666973
ethyl 3-methoxy-1-benzofuran-2-carboxylate
CID 10922024
(2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate
CID 7239384
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 18074975
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292194

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium?
The IUPAC name of ethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium (CID 3143037) is ethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium.
What is the SMILES notation for ethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium?
The canonical SMILES for ethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium is CC[N+](C)(C)CCOC(=O)c1oc2ccccc2c1C.
What is the InChIKey of ethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium?
The InChIKey is TZBXFWYEZMKTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22NO3/c1-5-17(3,4)10-11-19-16(18)15-12(2)13-8-6-7-9-14(13)20-15/h6-9H,5,10-11H2,1-4H3/q+1.
What are the key properties of ethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium?
ethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium has a molecular weight of 276.36 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium is sourced from PubChem (CID 3143037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).