[2-(2-ethoxyethoxy)-1-phenylethyl] 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate

C30H44N2O5 — CID 70688854

IUPAC[2-(2-ethoxyethoxy)-1-phenylethyl] 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate
SMILESCCOCCOCC(OC(=O)C1CCCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)C1)c1ccccc1
InChIInChI=1S/C30H44N2O5/c1-2-35-11-12-36-20-27(24-7-4-3-5-8-24)37-28(33)25-9-6-10-26(16-25)31-29(34)32-30-17-21-13-22(18-30)15-23(14-21)19-30/h3-5,7-8,21-23,25-27H,2,6,9-20H2,1H3,(H2,31,32,34)
InChIKeyXZXDRKFTKGRSCE-UHFFFAOYSA-N
MW512.69 g/mol
LogP5.15
Rot. Bonds11

About [2-(2-ethoxyethoxy)-1-phenylethyl] 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate

[2-(2-ethoxyethoxy)-1-phenylethyl] 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate (PubChem CID 70688854) has the molecular formula C30H44N2O5 and a molecular weight of 512.69 g/mol. Its IUPAC name is [2-(2-ethoxyethoxy)-1-phenylethyl] 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-ethoxyethoxy)-1-phenylethyl] 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate
PubChem CID70688854
Molecular FormulaC30H44N2O5
Molecular Weight512.69 g/mol
Exact Mass512.33
IUPAC Name[2-(2-ethoxyethoxy)-1-phenylethyl] 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate
SMILESCCOCCOCC(OC(=O)C1CCCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)C1)c1ccccc1
InChIInChI=1S/C30H44N2O5/c1-2-35-11-12-36-20-27(24-7-4-3-5-8-24)37-28(33)25-9-6-10-26(16-25)31-29(34)32-30-17-21-13-22(18-30)15-23(14-21)19-30/h3-5,7-8,21-23,25-27H,2,6,9-20H2,1H3,(H2,31,32,34)
InChIKeyXZXDRKFTKGRSCE-UHFFFAOYSA-N
XLogP5.15
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[3-(1-adamantylcarbamoylamino)cyclohexanecarbonyl]oxy-cyanomethyl]benzoate
CID 59168687
[2-(2-ethoxyethoxy)-1-phenylethyl] phenyl carbonate
CID 118088751
1-(1-adamantyl)-3-[(1S,5S)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 98111295
1-(1-adamantyl)-3-[6-[2-(2-ethoxyethoxy)ethoxy]hexyl]urea
CID 59168740
[4-(1-adamantylcarbamoylamino)cyclohexyl] benzoate
CID 59168665
pentyl 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate
CID 59168661
1-(1-adamantyl)-3-cyclododecylurea
CID 22978783
3-(3-ethoxypropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55146734
1-(1-adamantyl)-3-[(1R,5S)-8-[(4-ethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 25414893
1-(1-adamantyl)-3-cyclopropylurea
CID 3128946
2-[[1-[[(1S,3R)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-6-phenylmethoxyhexanoic acid
CID 67858011
4-[(1R)-3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid
CID 142708185

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyethoxy)-1-phenylethyl] 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate?
The IUPAC name of [2-(2-ethoxyethoxy)-1-phenylethyl] 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate (CID 70688854) is [2-(2-ethoxyethoxy)-1-phenylethyl] 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-(2-ethoxyethoxy)-1-phenylethyl] 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate?
The canonical SMILES for [2-(2-ethoxyethoxy)-1-phenylethyl] 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate is CCOCCOCC(OC(=O)C1CCCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)C1)c1ccccc1.
What is the InChIKey of [2-(2-ethoxyethoxy)-1-phenylethyl] 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate?
The InChIKey is XZXDRKFTKGRSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O5/c1-2-35-11-12-36-20-27(24-7-4-3-5-8-24)37-28(33)25-9-6-10-26(16-25)31-29(34)32-30-17-21-13-22(18-30)15-23(14-21)19-30/h3-5,7-8,21-23,25-27H,2,6,9-20H2,1H3,(H2,31,32,34).
What are the key properties of [2-(2-ethoxyethoxy)-1-phenylethyl] 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate?
[2-(2-ethoxyethoxy)-1-phenylethyl] 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate has a molecular weight of 512.69 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyethoxy)-1-phenylethyl] 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 70688854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).