pentyl 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate

C23H38N2O3 — CID 11303864

IUPACpentyl 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate
SMILESCCCCCOC(=O)C1CCCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C23H38N2O3/c1-2-3-4-8-28-21(26)19-6-5-7-20(12-19)24-22(27)25-23-13-16-9-17(14-23)11-18(10-16)15-23/h16-20H,2-15H2,1H3,(H2,24,25,27)
InChIKeyKLYWLMAPFXVQEZ-UHFFFAOYSA-N
MW390.57 g/mol
LogP4.55
Rot. Bonds7

About pentyl 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate

pentyl 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate (PubChem CID 11303864) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is pentyl 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepentyl 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate
PubChem CID11303864
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Namepentyl 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate
SMILESCCCCCOC(=O)C1CCCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C23H38N2O3/c1-2-3-4-8-28-21(26)19-6-5-7-20(12-19)24-22(27)25-23-13-16-9-17(14-23)11-18(10-16)15-23/h16-20H,2-15H2,1H3,(H2,24,25,27)
InChIKeyKLYWLMAPFXVQEZ-UHFFFAOYSA-N
XLogP4.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of pentyl 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate?
The IUPAC name of pentyl 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate (CID 11303864) is pentyl 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for pentyl 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate?
The canonical SMILES for pentyl 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate is CCCCCOC(=O)C1CCCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of pentyl 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate?
The InChIKey is KLYWLMAPFXVQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O3/c1-2-3-4-8-28-21(26)19-6-5-7-20(12-19)24-22(27)25-23-13-16-9-17(14-23)11-18(10-16)15-23/h16-20H,2-15H2,1H3,(H2,24,25,27).
What are the key properties of pentyl 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate?
pentyl 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate has a molecular weight of 390.57 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 11303864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).