1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate

C20H30N2O3 — CID 3073712

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate
SMILESCCCCCCOc1ccccc1NC(=O)OC1CN2CCC1CC2
InChIInChI=1S/C20H30N2O3/c1-2-3-4-7-14-24-18-9-6-5-8-17(18)21-20(23)25-19-15-22-12-10-16(19)11-13-22/h5-6,8-9,16,19H,2-4,7,10-15H2,1H3,(H,21,23)
InChIKeyIFQNIPQGVPLRDO-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.29
Rot. Bonds8

About 1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate

1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate (PubChem CID 3073712) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate
PubChem CID3073712
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate
SMILESCCCCCCOc1ccccc1NC(=O)OC1CN2CCC1CC2
InChIInChI=1S/C20H30N2O3/c1-2-3-4-7-14-24-18-9-6-5-8-17(18)21-20(23)25-19-15-22-12-10-16(19)11-13-22/h5-6,8-9,16,19H,2-4,7,10-15H2,1H3,(H,21,23)
InChIKeyIFQNIPQGVPLRDO-UHFFFAOYSA-N
XLogP4.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate 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

[2-[(dimethylamino)methyl]cyclohexyl] N-(2-heptoxyphenyl)carbamate
CID 23277001
[(2S,3S)-3-(dimethylamino)-2-bicyclo[2.2.2]octanyl] N-(2-heptoxyphenyl)carbamate;hydrochloride
CID 3054992
[(1S,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-octoxyphenyl)carbamate
CID 53493555
[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-heptoxyphenyl)carbamate
CID 53493700
[2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-butoxyphenyl)carbamate;hydrochloride
CID 24836161
2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 24836479
2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 3072265
2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride
CID 138400224
1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride
CID 22375671
1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-3-fluorophenyl)carbamate
CID 59291273
1-azabicyclo[2.2.2]octan-3-yl N-(4-methyl-2-phenylphenyl)carbamate
CID 59291298
1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 3087312

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate (CID 3073712) is 1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate is CCCCCCOc1ccccc1NC(=O)OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate?
The InChIKey is IFQNIPQGVPLRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-2-3-4-7-14-24-18-9-6-5-8-17(18)21-20(23)25-19-15-22-12-10-16(19)11-13-22/h5-6,8-9,16,19H,2-4,7,10-15H2,1H3,(H,21,23).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate has a molecular weight of 346.47 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate is sourced from PubChem (CID 3073712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).