[(1S,2S,3S,4S)-3-(diethylaminomethyl)-5,5-dimethyl-2-bicyclo[2.2.2]octanyl] N-(2-pentoxyphenyl)carbamate

C27H44N2O3 — CID 124920724

IUPAC[(1S,2S,3S,4S)-3-(diethylaminomethyl)-5,5-dimethyl-2-bicyclo[2.2.2]octanyl] N-(2-pentoxyphenyl)carbamate
SMILESCCCCCOc1ccccc1NC(=O)O[C@H]1[C@H]2CC[C@@H]([C@H]1CN(CC)CC)C(C)(C)C2
InChIInChI=1S/C27H44N2O3/c1-6-9-12-17-31-24-14-11-10-13-23(24)28-26(30)32-25-20-15-16-22(27(4,5)18-20)21(25)19-29(7-2)8-3/h10-11,13-14,20-22,25H,6-9,12,15-19H2,1-5H3,(H,28,30)/t20-,21+,22-,25-/m0/s1
InChIKeyFFYFIZPYPAOCAI-MTQWNXOMSA-N
MW444.66 g/mol
LogP6.59
Rot. Bonds11

About [(1S,2S,3S,4S)-3-(diethylaminomethyl)-5,5-dimethyl-2-bicyclo[2.2.2]octanyl] N-(2-pentoxyphenyl)carbamate

[(1S,2S,3S,4S)-3-(diethylaminomethyl)-5,5-dimethyl-2-bicyclo[2.2.2]octanyl] N-(2-pentoxyphenyl)carbamate (PubChem CID 124920724) has the molecular formula C27H44N2O3 and a molecular weight of 444.66 g/mol. Its IUPAC name is [(1S,2S,3S,4S)-3-(diethylaminomethyl)-5,5-dimethyl-2-bicyclo[2.2.2]octanyl] N-(2-pentoxyphenyl)carbamate.

Molecular Properties

Compound Name[(1S,2S,3S,4S)-3-(diethylaminomethyl)-5,5-dimethyl-2-bicyclo[2.2.2]octanyl] N-(2-pentoxyphenyl)carbamate
PubChem CID124920724
Molecular FormulaC27H44N2O3
Molecular Weight444.66 g/mol
Exact Mass444.34
IUPAC Name[(1S,2S,3S,4S)-3-(diethylaminomethyl)-5,5-dimethyl-2-bicyclo[2.2.2]octanyl] N-(2-pentoxyphenyl)carbamate
SMILESCCCCCOc1ccccc1NC(=O)O[C@H]1[C@H]2CC[C@@H]([C@H]1CN(CC)CC)C(C)(C)C2
InChIInChI=1S/C27H44N2O3/c1-6-9-12-17-31-24-14-11-10-13-23(24)28-26(30)32-25-20-15-16-22(27(4,5)18-20)21(25)19-29(7-2)8-3/h10-11,13-14,20-22,25H,6-9,12,15-19H2,1-5H3,(H,28,30)/t20-,21+,22-,25-/m0/s1
InChIKeyFFYFIZPYPAOCAI-MTQWNXOMSA-N
XLogP6.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,3S,4S)-3-(diethylaminomethyl)-5,5-dimethyl-2-bicyclo[2.2.2]octanyl] N-(2-pentoxyphenyl)carbamate
CID 124920725
[(1S,2R,3S,4S)-3-(diethylaminomethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(2-pentoxyphenyl)carbamate
CID 10456144
[(2S,3S)-3-(dimethylamino)-2-bicyclo[2.2.2]octanyl] N-(2-heptoxyphenyl)carbamate;hydrochloride
CID 3054992
[2-[(dimethylamino)methyl]cyclohexyl] N-(2-heptoxyphenyl)carbamate
CID 23277001
1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate
CID 3073712
[(1S,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-octoxyphenyl)carbamate
CID 53493555
[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-heptoxyphenyl)carbamate
CID 53493700
[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-heptoxyphenyl)carbamate;hydrochloride
CID 24836225
[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-propoxyphenyl)carbamate
CID 10619789
[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] N-(2-propoxyphenyl)carbamate
CID 44724516
[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate
CID 13127159
1,3-bis(2-butoxyphenyl)urea
CID 17170447

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S)-3-(diethylaminomethyl)-5,5-dimethyl-2-bicyclo[2.2.2]octanyl] N-(2-pentoxyphenyl)carbamate?
The IUPAC name of [(1S,2S,3S,4S)-3-(diethylaminomethyl)-5,5-dimethyl-2-bicyclo[2.2.2]octanyl] N-(2-pentoxyphenyl)carbamate (CID 124920724) is [(1S,2S,3S,4S)-3-(diethylaminomethyl)-5,5-dimethyl-2-bicyclo[2.2.2]octanyl] N-(2-pentoxyphenyl)carbamate.
What is the SMILES notation for [(1S,2S,3S,4S)-3-(diethylaminomethyl)-5,5-dimethyl-2-bicyclo[2.2.2]octanyl] N-(2-pentoxyphenyl)carbamate?
The canonical SMILES for [(1S,2S,3S,4S)-3-(diethylaminomethyl)-5,5-dimethyl-2-bicyclo[2.2.2]octanyl] N-(2-pentoxyphenyl)carbamate is CCCCCOc1ccccc1NC(=O)O[C@H]1[C@H]2CC[C@@H]([C@H]1CN(CC)CC)C(C)(C)C2.
What is the InChIKey of [(1S,2S,3S,4S)-3-(diethylaminomethyl)-5,5-dimethyl-2-bicyclo[2.2.2]octanyl] N-(2-pentoxyphenyl)carbamate?
The InChIKey is FFYFIZPYPAOCAI-MTQWNXOMSA-N. The full InChI is InChI=1S/C27H44N2O3/c1-6-9-12-17-31-24-14-11-10-13-23(24)28-26(30)32-25-20-15-16-22(27(4,5)18-20)21(25)19-29(7-2)8-3/h10-11,13-14,20-22,25H,6-9,12,15-19H2,1-5H3,(H,28,30)/t20-,21+,22-,25-/m0/s1.
What are the key properties of [(1S,2S,3S,4S)-3-(diethylaminomethyl)-5,5-dimethyl-2-bicyclo[2.2.2]octanyl] N-(2-pentoxyphenyl)carbamate?
[(1S,2S,3S,4S)-3-(diethylaminomethyl)-5,5-dimethyl-2-bicyclo[2.2.2]octanyl] N-(2-pentoxyphenyl)carbamate has a molecular weight of 444.66 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S)-3-(diethylaminomethyl)-5,5-dimethyl-2-bicyclo[2.2.2]octanyl] N-(2-pentoxyphenyl)carbamate is sourced from PubChem (CID 124920724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).