[(2S,3S)-3-(dimethylamino)-2-bicyclo[2.2.2]octanyl] N-(2-heptoxyphenyl)carbamate;hydrochloride

C24H39ClN2O3 — CID 3054992

IUPAC[(2S,3S)-3-(dimethylamino)-2-bicyclo[2.2.2]octanyl] N-(2-heptoxyphenyl)carbamate;hydrochloride
SMILESCCCCCCCOc1ccccc1NC(=O)O[C@H]1C2CCC(CC2)[C@@H]1N(C)C.Cl
InChIInChI=1S/C24H38N2O3.ClH/c1-4-5-6-7-10-17-28-21-12-9-8-11-20(21)25-24(27)29-23-19-15-13-18(14-16-19)22(23)26(2)3;/h8-9,11-12,18-19,22-23H,4-7,10,13-17H2,1-3H3,(H,25,27);1H/t18?,19?,22-,23-;/m0./s1
InChIKeyKGQJXCQPQOJIQD-MWTULKJHSA-N
MW439.04 g/mol
LogP6.12
Rot. Bonds10

About [(2S,3S)-3-(dimethylamino)-2-bicyclo[2.2.2]octanyl] N-(2-heptoxyphenyl)carbamate;hydrochloride

[(2S,3S)-3-(dimethylamino)-2-bicyclo[2.2.2]octanyl] N-(2-heptoxyphenyl)carbamate;hydrochloride (PubChem CID 3054992) has the molecular formula C24H39ClN2O3 and a molecular weight of 439.04 g/mol. Its IUPAC name is [(2S,3S)-3-(dimethylamino)-2-bicyclo[2.2.2]octanyl] N-(2-heptoxyphenyl)carbamate;hydrochloride.

Molecular Properties

Compound Name[(2S,3S)-3-(dimethylamino)-2-bicyclo[2.2.2]octanyl] N-(2-heptoxyphenyl)carbamate;hydrochloride
PubChem CID3054992
Molecular FormulaC24H39ClN2O3
Molecular Weight439.04 g/mol
Exact Mass438.26
IUPAC Name[(2S,3S)-3-(dimethylamino)-2-bicyclo[2.2.2]octanyl] N-(2-heptoxyphenyl)carbamate;hydrochloride
SMILESCCCCCCCOc1ccccc1NC(=O)O[C@H]1C2CCC(CC2)[C@@H]1N(C)C.Cl
InChIInChI=1S/C24H38N2O3.ClH/c1-4-5-6-7-10-17-28-21-12-9-8-11-20(21)25-24(27)29-23-19-15-13-18(14-16-19)22(23)26(2)3;/h8-9,11-12,18-19,22-23H,4-7,10,13-17H2,1-3H3,(H,25,27);1H/t18?,19?,22-,23-;/m0./s1
InChIKeyKGQJXCQPQOJIQD-MWTULKJHSA-N
XLogP6.12
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.04
LogP ≤ 56.12
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

[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
[(1S,2S,3S,4S)-3-(diethylaminomethyl)-5,5-dimethyl-2-bicyclo[2.2.2]octanyl] N-(2-pentoxyphenyl)carbamate
CID 124920724
[(1S,2R,3S,4S)-3-(diethylaminomethyl)-5,5-dimethyl-2-bicyclo[2.2.2]octanyl] N-(2-pentoxyphenyl)carbamate
CID 124920725
N-(2-butoxyphenyl)tetradecanamide
CID 54789601
[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-heptoxyphenyl)carbamate;hydrochloride
CID 24836225
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
[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] N-(2-propoxyphenyl)carbamate
CID 44724516

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(dimethylamino)-2-bicyclo[2.2.2]octanyl] N-(2-heptoxyphenyl)carbamate;hydrochloride?
The IUPAC name of [(2S,3S)-3-(dimethylamino)-2-bicyclo[2.2.2]octanyl] N-(2-heptoxyphenyl)carbamate;hydrochloride (CID 3054992) is [(2S,3S)-3-(dimethylamino)-2-bicyclo[2.2.2]octanyl] N-(2-heptoxyphenyl)carbamate;hydrochloride.
What is the SMILES notation for [(2S,3S)-3-(dimethylamino)-2-bicyclo[2.2.2]octanyl] N-(2-heptoxyphenyl)carbamate;hydrochloride?
The canonical SMILES for [(2S,3S)-3-(dimethylamino)-2-bicyclo[2.2.2]octanyl] N-(2-heptoxyphenyl)carbamate;hydrochloride is CCCCCCCOc1ccccc1NC(=O)O[C@H]1C2CCC(CC2)[C@@H]1N(C)C.Cl.
What is the InChIKey of [(2S,3S)-3-(dimethylamino)-2-bicyclo[2.2.2]octanyl] N-(2-heptoxyphenyl)carbamate;hydrochloride?
The InChIKey is KGQJXCQPQOJIQD-MWTULKJHSA-N. The full InChI is InChI=1S/C24H38N2O3.ClH/c1-4-5-6-7-10-17-28-21-12-9-8-11-20(21)25-24(27)29-23-19-15-13-18(14-16-19)22(23)26(2)3;/h8-9,11-12,18-19,22-23H,4-7,10,13-17H2,1-3H3,(H,25,27);1H/t18?,19?,22-,23-;/m0./s1.
What are the key properties of [(2S,3S)-3-(dimethylamino)-2-bicyclo[2.2.2]octanyl] N-(2-heptoxyphenyl)carbamate;hydrochloride?
[(2S,3S)-3-(dimethylamino)-2-bicyclo[2.2.2]octanyl] N-(2-heptoxyphenyl)carbamate;hydrochloride has a molecular weight of 439.04 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(dimethylamino)-2-bicyclo[2.2.2]octanyl] N-(2-heptoxyphenyl)carbamate;hydrochloride is sourced from PubChem (CID 3054992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).