[(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate

C23H37N2O4+ — CID 18456753

IUPAC[(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
SMILESCCCCN(C(=O)O[C@H]1C[N+]2(CCOCCOC)CCC1CC2)c1ccccc1
InChIInChI=1S/C23H37N2O4/c1-3-4-12-24(21-8-6-5-7-9-21)23(26)29-22-19-25(13-10-20(22)11-14-25)15-16-28-18-17-27-2/h5-9,20,22H,3-4,10-19H2,1-2H3/q+1/t20?,22-,25?/m0/s1
InChIKeySAQHUZWTXIFWGY-CVCZCXRASA-N
MW405.56 g/mol
LogP3.70
Rot. Bonds11

About [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate

[(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate (PubChem CID 18456753) has the molecular formula C23H37N2O4+ and a molecular weight of 405.56 g/mol. Its IUPAC name is [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate.

Molecular Properties

Compound Name[(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
PubChem CID18456753
Molecular FormulaC23H37N2O4+
Molecular Weight405.56 g/mol
Exact Mass405.27
IUPAC Name[(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
SMILESCCCCN(C(=O)O[C@H]1C[N+]2(CCOCCOC)CCC1CC2)c1ccccc1
InChIInChI=1S/C23H37N2O4/c1-3-4-12-24(21-8-6-5-7-9-21)23(26)29-22-19-25(13-10-20(22)11-14-25)15-16-28-18-17-27-2/h5-9,20,22H,3-4,10-19H2,1-2H3/q+1/t20?,22-,25?/m0/s1
InChIKeySAQHUZWTXIFWGY-CVCZCXRASA-N
XLogP3.70
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
CID 18456758
[(3R)-1-[3-(3-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
CID 10119377
[(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate
CID 10279886
[(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(furan-2-yl)ethyl]-N-thiophen-2-ylcarbamate
CID 91226977
[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate
CID 18456722
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(2-phenylethyl)carbamate;2,2,2-trifluoroacetate
CID 10210443
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide
CID 10165876
[(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11455395
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate
CID 69277352
[(2R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-2-yl] N-butyl-N-phenylcarbamate
CID 150822716
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-methylphenyl)carbamate
CID 69274738
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate
CID 69274735

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate?
The IUPAC name of [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate (CID 18456753) is [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate.
What is the SMILES notation for [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate?
The canonical SMILES for [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate is CCCCN(C(=O)O[C@H]1C[N+]2(CCOCCOC)CCC1CC2)c1ccccc1.
What is the InChIKey of [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate?
The InChIKey is SAQHUZWTXIFWGY-CVCZCXRASA-N. The full InChI is InChI=1S/C23H37N2O4/c1-3-4-12-24(21-8-6-5-7-9-21)23(26)29-22-19-25(13-10-20(22)11-14-25)15-16-28-18-17-27-2/h5-9,20,22H,3-4,10-19H2,1-2H3/q+1/t20?,22-,25?/m0/s1.
What are the key properties of [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate?
[(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate has a molecular weight of 405.56 g/mol, XLogP of 3.70, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate is sourced from PubChem (CID 18456753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).