ethyl 7-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxyheptanoate

C26H44N2O4 — CID 11655301

IUPACethyl 7-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxyheptanoate
SMILESCCOC(=O)CCCCCCOC1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C26H44N2O4/c1-2-31-24(29)7-5-3-4-6-12-32-23-10-8-22(9-11-23)27-25(30)28-26-16-19-13-20(17-26)15-21(14-19)18-26/h19-23H,2-18H2,1H3,(H2,27,28,30)
InChIKeyQISWMSGSTKLBBL-UHFFFAOYSA-N
MW448.65 g/mol
LogP5.10
Rot. Bonds11

About ethyl 7-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxyheptanoate

ethyl 7-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxyheptanoate (PubChem CID 11655301) has the molecular formula C26H44N2O4 and a molecular weight of 448.65 g/mol. Its IUPAC name is ethyl 7-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxyheptanoate.

Molecular Properties

Compound Nameethyl 7-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxyheptanoate
PubChem CID11655301
Molecular FormulaC26H44N2O4
Molecular Weight448.65 g/mol
Exact Mass448.33
IUPAC Nameethyl 7-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxyheptanoate
SMILESCCOC(=O)CCCCCCOC1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C26H44N2O4/c1-2-31-24(29)7-5-3-4-6-12-32-23-10-8-22(9-11-23)27-25(30)28-26-16-19-13-20(17-26)15-21(14-19)18-26/h19-23H,2-18H2,1H3,(H2,27,28,30)
InChIKeyQISWMSGSTKLBBL-UHFFFAOYSA-N
XLogP5.10
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate
CID 59168661
1-(1-adamantyl)-3-cyclopropylurea
CID 3128946
1-(1-adamantyl)-3-[4-[(4-bromophenyl)methoxy]cyclohexyl]urea
CID 11525463
1-(1-adamantyl)-3-cyclododecylurea
CID 22978783
1-(1-adamantyl)-3-(4-oxocyclohexyl)urea
CID 16756507
1-(1-adamantyl)-3-[6-[2-(2-ethoxyethoxy)ethoxy]hexyl]urea
CID 59168740
ethyl 7-(3-cyclohexyloxypropylcarbamoylamino)heptanoate
CID 55794353
1-(1-adamantyl)-3-[1-(2-methoxyacetyl)piperidin-4-yl]urea
CID 25073904
butyl 12-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]dodecanoate
CID 130219449
ethyl 6-piperidin-3-yloxyhexanoate
CID 106939322
4-(1-adamantylcarbamoylamino)-N,N-diethylpiperidine-1-carboxamide
CID 3220721
1-(1-adamantyl)-3-[(1S,5S)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 98111295

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxyheptanoate?
The IUPAC name of ethyl 7-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxyheptanoate (CID 11655301) is ethyl 7-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxyheptanoate.
What is the SMILES notation for ethyl 7-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxyheptanoate?
The canonical SMILES for ethyl 7-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxyheptanoate is CCOC(=O)CCCCCCOC1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of ethyl 7-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxyheptanoate?
The InChIKey is QISWMSGSTKLBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O4/c1-2-31-24(29)7-5-3-4-6-12-32-23-10-8-22(9-11-23)27-25(30)28-26-16-19-13-20(17-26)15-21(14-19)18-26/h19-23H,2-18H2,1H3,(H2,27,28,30).
What are the key properties of ethyl 7-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxyheptanoate?
ethyl 7-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxyheptanoate has a molecular weight of 448.65 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxyheptanoate is sourced from PubChem (CID 11655301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).