diethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride

C23H39ClN2O3 — CID 53461527

IUPACdiethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride
SMILESCCCCCCOc1cccc(NC(=O)OC2CCCCC2[NH+](CC)CC)c1.[Cl-]
InChIInChI=1S/C23H38N2O3.ClH/c1-4-7-8-11-17-27-20-14-12-13-19(18-20)24-23(26)28-22-16-10-9-15-21(22)25(5-2)6-3;/h12-14,18,21-22H,4-11,15-17H2,1-3H3,(H,24,26);1H
InChIKeyFZVASDVKRPBOHR-UHFFFAOYSA-N
MW427.03 g/mol
LogP1.43
Rot. Bonds11

About diethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride

diethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride (PubChem CID 53461527) has the molecular formula C23H39ClN2O3 and a molecular weight of 427.03 g/mol. Its IUPAC name is diethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride
PubChem CID53461527
Molecular FormulaC23H39ClN2O3
Molecular Weight427.03 g/mol
Exact Mass426.26
IUPAC Namediethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride
SMILESCCCCCCOc1cccc(NC(=O)OC2CCCCC2[NH+](CC)CC)c1.[Cl-]
InChIInChI=1S/C23H38N2O3.ClH/c1-4-7-8-11-17-27-20-14-12-13-19(18-20)24-23(26)28-22-16-10-9-15-21(22)25(5-2)6-3;/h12-14,18,21-22H,4-11,15-17H2,1-3H3,(H,24,26);1H
InChIKeyFZVASDVKRPBOHR-UHFFFAOYSA-N
XLogP1.43
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.03
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate
CID 11741858
[(2S)-2-(diethylamino)cyclopentyl] N-(3-pentoxyphenyl)carbamate
CID 10338704
1-azoniabicyclo[2.2.2]octan-3-yl N-(3-butoxyphenyl)carbamate chloride
CID 44722400
N,N'-bis(3-hexoxyphenyl)nonanediamide
CID 17094975
(2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(4-hexoxyphenyl)carbamate chloride
CID 78169012
(3-hexoxyphenyl)urea
CID 102387253
4-butoxy-N-(3-hexoxyphenyl)benzamide
CID 17094812
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971
N-(3-hexoxyphenyl)-2-(propan-2-ylamino)acetamide
CID 54817631
N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54821837
N-(3-butoxyphenyl)-2-[cyclohexyl(methyl)amino]acetamide
CID 54818028
2-(ethylamino)-N-(3-hexoxyphenyl)acetamide
CID 54820702

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride?
The IUPAC name of diethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride (CID 53461527) is diethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride.
What is the SMILES notation for diethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride?
The canonical SMILES for diethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride is CCCCCCOc1cccc(NC(=O)OC2CCCCC2[NH+](CC)CC)c1.[Cl-].
What is the InChIKey of diethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride?
The InChIKey is FZVASDVKRPBOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O3.ClH/c1-4-7-8-11-17-27-20-14-12-13-19(18-20)24-23(26)28-22-16-10-9-15-21(22)25(5-2)6-3;/h12-14,18,21-22H,4-11,15-17H2,1-3H3,(H,24,26);1H.
What are the key properties of diethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride?
diethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride has a molecular weight of 427.03 g/mol, XLogP of 1.43, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride is sourced from PubChem (CID 53461527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).