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

C18H27ClN2O3 — CID 44722400

IUPAC1-azoniabicyclo[2.2.2]octan-3-yl N-(3-butoxyphenyl)carbamate chloride
SMILESCCCCOc1cccc(NC(=O)OC2C[NH+]3CCC2CC3)c1.[Cl-]
InChIInChI=1S/C18H26N2O3.ClH/c1-2-3-11-22-16-6-4-5-15(12-16)19-18(21)23-17-13-20-9-7-14(17)8-10-20;/h4-6,12,14,17H,2-3,7-11,13H2,1H3,(H,19,21);1H
InChIKeyVEQOZTJAOVEJDO-UHFFFAOYSA-N
MW354.88 g/mol
LogP-0.90
Rot. Bonds6

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

1-azoniabicyclo[2.2.2]octan-3-yl N-(3-butoxyphenyl)carbamate chloride (PubChem CID 44722400) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is 1-azoniabicyclo[2.2.2]octan-3-yl N-(3-butoxyphenyl)carbamate chloride.

Molecular Properties

Compound Name1-azoniabicyclo[2.2.2]octan-3-yl N-(3-butoxyphenyl)carbamate chloride
PubChem CID44722400
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Name1-azoniabicyclo[2.2.2]octan-3-yl N-(3-butoxyphenyl)carbamate chloride
SMILESCCCCOc1cccc(NC(=O)OC2C[NH+]3CCC2CC3)c1.[Cl-]
InChIInChI=1S/C18H26N2O3.ClH/c1-2-3-11-22-16-6-4-5-15(12-16)19-18(21)23-17-13-20-9-7-14(17)8-10-20;/h4-6,12,14,17H,2-3,7-11,13H2,1H3,(H,19,21);1H
InChIKeyVEQOZTJAOVEJDO-UHFFFAOYSA-N
XLogP-0.90
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-azoniabicyclo[2.2.2]octan-3-yl N-(3-ethoxyphenyl)carbamate chloride
CID 44724162
diethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride
CID 53461527
[(2S)-2-(diethylamino)cyclopentyl] N-(3-pentoxyphenyl)carbamate
CID 10338704
[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate
CID 11741858
4-butoxy-N-(3-hexoxyphenyl)benzamide
CID 17094812
N-(3-butoxyphenyl)pyrrolidine-3-carboxamide
CID 119745768
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3-butoxyphenyl)acetamide
CID 119745749
butyl 2-(3-acetamidophenoxy)acetate
CID 54941709
3-butoxy-N-(3-ethoxyphenyl)benzamide
CID 17098184
4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123562
N-(3-butoxyphenyl)-2-[cyclohexyl(methyl)amino]acetamide
CID 54818028
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971

Frequently Asked Questions

What is the IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-yl N-(3-butoxyphenyl)carbamate chloride?
The IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-yl N-(3-butoxyphenyl)carbamate chloride (CID 44722400) is 1-azoniabicyclo[2.2.2]octan-3-yl N-(3-butoxyphenyl)carbamate chloride.
What is the SMILES notation for 1-azoniabicyclo[2.2.2]octan-3-yl N-(3-butoxyphenyl)carbamate chloride?
The canonical SMILES for 1-azoniabicyclo[2.2.2]octan-3-yl N-(3-butoxyphenyl)carbamate chloride is CCCCOc1cccc(NC(=O)OC2C[NH+]3CCC2CC3)c1.[Cl-].
What is the InChIKey of 1-azoniabicyclo[2.2.2]octan-3-yl N-(3-butoxyphenyl)carbamate chloride?
The InChIKey is VEQOZTJAOVEJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.ClH/c1-2-3-11-22-16-6-4-5-15(12-16)19-18(21)23-17-13-20-9-7-14(17)8-10-20;/h4-6,12,14,17H,2-3,7-11,13H2,1H3,(H,19,21);1H.
What are the key properties of 1-azoniabicyclo[2.2.2]octan-3-yl N-(3-butoxyphenyl)carbamate chloride?
1-azoniabicyclo[2.2.2]octan-3-yl N-(3-butoxyphenyl)carbamate chloride has a molecular weight of 354.88 g/mol, XLogP of -0.90, 6 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-butoxyphenyl)carbamate chloride is sourced from PubChem (CID 44722400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).