[(1S,2S)-2-piperidin-1-ylcyclohexyl] N-(4-hexoxyphenyl)carbamate;hydrochloride

C24H39ClN2O3 — CID 138399374

IUPAC[(1S,2S)-2-piperidin-1-ylcyclohexyl] N-(4-hexoxyphenyl)carbamate;hydrochloride
SMILESCCCCCCOc1ccc(NC(=O)O[C@H]2CCCC[C@@H]2N2CCCCC2)cc1.Cl
InChIInChI=1S/C24H38N2O3.ClH/c1-2-3-4-10-19-28-21-15-13-20(14-16-21)25-24(27)29-23-12-7-6-11-22(23)26-17-8-5-9-18-26;/h13-16,22-23H,2-12,17-19H2,1H3,(H,25,27);1H/t22-,23-;/m0./s1
InChIKeyQMSZOCYQHRDDPA-SJEIDVEUSA-N
MW439.04 g/mol
LogP6.41
Rot. Bonds9

About [(1S,2S)-2-piperidin-1-ylcyclohexyl] N-(4-hexoxyphenyl)carbamate;hydrochloride

[(1S,2S)-2-piperidin-1-ylcyclohexyl] N-(4-hexoxyphenyl)carbamate;hydrochloride (PubChem CID 138399374) has the molecular formula C24H39ClN2O3 and a molecular weight of 439.04 g/mol. Its IUPAC name is [(1S,2S)-2-piperidin-1-ylcyclohexyl] N-(4-hexoxyphenyl)carbamate;hydrochloride.

Molecular Properties

Compound Name[(1S,2S)-2-piperidin-1-ylcyclohexyl] N-(4-hexoxyphenyl)carbamate;hydrochloride
PubChem CID138399374
Molecular FormulaC24H39ClN2O3
Molecular Weight439.04 g/mol
Exact Mass438.26
IUPAC Name[(1S,2S)-2-piperidin-1-ylcyclohexyl] N-(4-hexoxyphenyl)carbamate;hydrochloride
SMILESCCCCCCOc1ccc(NC(=O)O[C@H]2CCCC[C@@H]2N2CCCCC2)cc1.Cl
InChIInChI=1S/C24H38N2O3.ClH/c1-2-3-4-10-19-28-21-15-13-20(14-16-21)25-24(27)29-23-12-7-6-11-22(23)26-17-8-5-9-18-26;/h13-16,22-23H,2-12,17-19H2,1H3,(H,25,27);1H/t22-,23-;/m0./s1
InChIKeyQMSZOCYQHRDDPA-SJEIDVEUSA-N
XLogP6.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.04
LogP ≤ 56.41
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-pyrrolidin-1-ium-1-ylcyclohexyl) N-(4-hexoxyphenyl)carbamate chloride
CID 78169012
decyl N-[4-(2-piperidin-1-ylethoxy)phenyl]carbamate;hydrochloride
CID 24836575
[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate
CID 11741858
2-(azepan-1-yl)-N-(4-heptoxyphenyl)acetamide
CID 54814498
[(2R)-1-piperidin-1-ylpropan-2-yl] N-(4-heptoxyphenyl)carbamate
CID 101362582
2-cyclopentyl-N-(4-hexoxyphenyl)acetamide
CID 54786135
1-acetyl-N-(4-hexoxyphenyl)piperidine-4-carboxamide
CID 108792203
N-(4-butoxyphenyl)piperidine-1-carboxamide
CID 3042761
[(1S,2S)-2-(diethylamino)cyclohexyl] N-(4-propoxyphenyl)carbamate
CID 23620550
2-[(4-decoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 56970029
N-[4-(2-cyclohexylethoxy)phenyl]-4-heptoxybenzamide
CID 17137747
diethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride
CID 53461527

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-piperidin-1-ylcyclohexyl] N-(4-hexoxyphenyl)carbamate;hydrochloride?
The IUPAC name of [(1S,2S)-2-piperidin-1-ylcyclohexyl] N-(4-hexoxyphenyl)carbamate;hydrochloride (CID 138399374) is [(1S,2S)-2-piperidin-1-ylcyclohexyl] N-(4-hexoxyphenyl)carbamate;hydrochloride.
What is the SMILES notation for [(1S,2S)-2-piperidin-1-ylcyclohexyl] N-(4-hexoxyphenyl)carbamate;hydrochloride?
The canonical SMILES for [(1S,2S)-2-piperidin-1-ylcyclohexyl] N-(4-hexoxyphenyl)carbamate;hydrochloride is CCCCCCOc1ccc(NC(=O)O[C@H]2CCCC[C@@H]2N2CCCCC2)cc1.Cl.
What is the InChIKey of [(1S,2S)-2-piperidin-1-ylcyclohexyl] N-(4-hexoxyphenyl)carbamate;hydrochloride?
The InChIKey is QMSZOCYQHRDDPA-SJEIDVEUSA-N. The full InChI is InChI=1S/C24H38N2O3.ClH/c1-2-3-4-10-19-28-21-15-13-20(14-16-21)25-24(27)29-23-12-7-6-11-22(23)26-17-8-5-9-18-26;/h13-16,22-23H,2-12,17-19H2,1H3,(H,25,27);1H/t22-,23-;/m0./s1.
What are the key properties of [(1S,2S)-2-piperidin-1-ylcyclohexyl] N-(4-hexoxyphenyl)carbamate;hydrochloride?
[(1S,2S)-2-piperidin-1-ylcyclohexyl] N-(4-hexoxyphenyl)carbamate;hydrochloride has a molecular weight of 439.04 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-piperidin-1-ylcyclohexyl] N-(4-hexoxyphenyl)carbamate;hydrochloride is sourced from PubChem (CID 138399374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).