1-azoniabicyclo[2.2.2]octan-3-yl N-(3-ethoxyphenyl)carbamate chloride

C16H23ClN2O3 — CID 44724162

IUPAC1-azoniabicyclo[2.2.2]octan-3-yl N-(3-ethoxyphenyl)carbamate chloride
SMILESCCOc1cccc(NC(=O)OC2C[NH+]3CCC2CC3)c1.[Cl-]
InChIInChI=1S/C16H22N2O3.ClH/c1-2-20-14-5-3-4-13(10-14)17-16(19)21-15-11-18-8-6-12(15)7-9-18;/h3-5,10,12,15H,2,6-9,11H2,1H3,(H,17,19);1H
InChIKeyJJDCNFGSWFVHEM-UHFFFAOYSA-N
MW326.82 g/mol
LogP-1.69
Rot. Bonds4

About 1-azoniabicyclo[2.2.2]octan-3-yl N-(3-ethoxyphenyl)carbamate chloride

1-azoniabicyclo[2.2.2]octan-3-yl N-(3-ethoxyphenyl)carbamate chloride (PubChem CID 44724162) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 1-azoniabicyclo[2.2.2]octan-3-yl N-(3-ethoxyphenyl)carbamate chloride.

Molecular Properties

Compound Name1-azoniabicyclo[2.2.2]octan-3-yl N-(3-ethoxyphenyl)carbamate chloride
PubChem CID44724162
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name1-azoniabicyclo[2.2.2]octan-3-yl N-(3-ethoxyphenyl)carbamate chloride
SMILESCCOc1cccc(NC(=O)OC2C[NH+]3CCC2CC3)c1.[Cl-]
InChIInChI=1S/C16H22N2O3.ClH/c1-2-20-14-5-3-4-13(10-14)17-16(19)21-15-11-18-8-6-12(15)7-9-18;/h3-5,10,12,15H,2,6-9,11H2,1H3,(H,17,19);1H
InChIKeyJJDCNFGSWFVHEM-UHFFFAOYSA-N
XLogP-1.69
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 5-1.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-azoniabicyclo[2.2.2]octan-3-yl N-(3-butoxyphenyl)carbamate chloride
CID 44722400
[(1R,2R,3S,5S,7S,8S,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3-ethoxyphenyl)carbamate
CID 124919307
(3-methylphenyl) N-(3-ethoxyphenyl)carbamate
CID 56690131
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
1-cyclopentyl-3-(3-ethoxyphenyl)urea
CID 47264657
1-(3-ethoxyphenyl)-3-methylurea
CID 115584262
diethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride
CID 53461527
trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 41228503
N-(3-ethoxyphenyl)-3-oxobutanamide
CID 3532534
3-(3-ethoxyanilino)-3-oxopropanoic acid
CID 62231404
[(2S)-2-(diethylamino)cyclopentyl] N-(3-pentoxyphenyl)carbamate
CID 10338704
N-(3-ethoxyphenyl)-2,3-difluoropyridine-4-carboxamide
CID 105380453

Frequently Asked Questions

What is the IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-yl N-(3-ethoxyphenyl)carbamate chloride?
The IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-yl N-(3-ethoxyphenyl)carbamate chloride (CID 44724162) is 1-azoniabicyclo[2.2.2]octan-3-yl N-(3-ethoxyphenyl)carbamate chloride.
What is the SMILES notation for 1-azoniabicyclo[2.2.2]octan-3-yl N-(3-ethoxyphenyl)carbamate chloride?
The canonical SMILES for 1-azoniabicyclo[2.2.2]octan-3-yl N-(3-ethoxyphenyl)carbamate chloride is CCOc1cccc(NC(=O)OC2C[NH+]3CCC2CC3)c1.[Cl-].
What is the InChIKey of 1-azoniabicyclo[2.2.2]octan-3-yl N-(3-ethoxyphenyl)carbamate chloride?
The InChIKey is JJDCNFGSWFVHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c1-2-20-14-5-3-4-13(10-14)17-16(19)21-15-11-18-8-6-12(15)7-9-18;/h3-5,10,12,15H,2,6-9,11H2,1H3,(H,17,19);1H.
What are the key properties of 1-azoniabicyclo[2.2.2]octan-3-yl N-(3-ethoxyphenyl)carbamate chloride?
1-azoniabicyclo[2.2.2]octan-3-yl N-(3-ethoxyphenyl)carbamate chloride has a molecular weight of 326.82 g/mol, XLogP of -1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azoniabicyclo[2.2.2]octan-3-yl N-(3-ethoxyphenyl)carbamate chloride is sourced from PubChem (CID 44724162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).