[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate

C24H38N2O3 — CID 11741858

IUPAC[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate
SMILESCCCCCCOc1cccc(NC(=O)O[C@@H]2CCCC[C@H]2CN2CCCC2)c1
InChIInChI=1S/C24H38N2O3/c1-2-3-4-9-17-28-22-13-10-12-21(18-22)25-24(27)29-23-14-6-5-11-20(23)19-26-15-7-8-16-26/h10,12-13,18,20,23H,2-9,11,14-17,19H2,1H3,(H,25,27)/t20-,23+/m0/s1
InChIKeyFONPGMMIBDOPSH-NZQKXSOJSA-N
MW402.58 g/mol
LogP5.85
Rot. Bonds10

About [(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate

[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate (PubChem CID 11741858) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is [(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate.

Molecular Properties

Compound Name[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate
PubChem CID11741858
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Name[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate
SMILESCCCCCCOc1cccc(NC(=O)O[C@@H]2CCCC[C@H]2CN2CCCC2)c1
InChIInChI=1S/C24H38N2O3/c1-2-3-4-9-17-28-22-13-10-12-21(18-22)25-24(27)29-23-14-6-5-11-20(23)19-26-15-7-8-16-26/h10,12-13,18,20,23H,2-9,11,14-17,19H2,1H3,(H,25,27)/t20-,23+/m0/s1
InChIKeyFONPGMMIBDOPSH-NZQKXSOJSA-N
XLogP5.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.85
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

diethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride
CID 53461527
3-piperidin-1-ylpropyl N-(3-nonoxyphenyl)carbamate
CID 15937470
[2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-butoxyphenyl)carbamate;hydrochloride
CID 24836161
[(2S)-2-(diethylamino)cyclopentyl] N-(3-pentoxyphenyl)carbamate
CID 10338704
(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate
CID 3072629
[(1S,2S)-2-piperidin-1-ylcyclohexyl] N-(4-hexoxyphenyl)carbamate;hydrochloride
CID 138399374
[2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-ethoxyphenyl)carbamate;hydrochloride
CID 24836212
1,3-di(piperidin-1-yl)propan-2-yl N-(3-butoxyphenyl)carbamate
CID 3087334
(3-hexoxyphenyl)urea
CID 102387253
1-azoniabicyclo[2.2.2]octan-3-yl N-(3-butoxyphenyl)carbamate chloride
CID 44722400
2-morpholin-4-ylethyl N-(3-nonoxyphenyl)carbamate;hydrochloride
CID 3087063
(2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate
CID 101026162

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate?
The IUPAC name of [(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate (CID 11741858) is [(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate.
What is the SMILES notation for [(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate?
The canonical SMILES for [(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate is CCCCCCOc1cccc(NC(=O)O[C@@H]2CCCC[C@H]2CN2CCCC2)c1.
What is the InChIKey of [(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate?
The InChIKey is FONPGMMIBDOPSH-NZQKXSOJSA-N. The full InChI is InChI=1S/C24H38N2O3/c1-2-3-4-9-17-28-22-13-10-12-21(18-22)25-24(27)29-23-14-6-5-11-20(23)19-26-15-7-8-16-26/h10,12-13,18,20,23H,2-9,11,14-17,19H2,1H3,(H,25,27)/t20-,23+/m0/s1.
What are the key properties of [(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate?
[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate has a molecular weight of 402.58 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate is sourced from PubChem (CID 11741858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).