[4-(2-ethoxy-2-oxoethyl)phenyl] 4-(1-adamantylcarbamoylamino)butanoate

C25H34N2O5 — CID 11212905

IUPAC[4-(2-ethoxy-2-oxoethyl)phenyl] 4-(1-adamantylcarbamoylamino)butanoate
SMILESCCOC(=O)Cc1ccc(OC(=O)CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H34N2O5/c1-2-31-23(29)13-17-5-7-21(8-6-17)32-22(28)4-3-9-26-24(30)27-25-14-18-10-19(15-25)12-20(11-18)16-25/h5-8,18-20H,2-4,9-16H2,1H3,(H2,26,27,30)
InChIKeyUWAQYVMBBMJVFB-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.75
Rot. Bonds9

About [4-(2-ethoxy-2-oxoethyl)phenyl] 4-(1-adamantylcarbamoylamino)butanoate

[4-(2-ethoxy-2-oxoethyl)phenyl] 4-(1-adamantylcarbamoylamino)butanoate (PubChem CID 11212905) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is [4-(2-ethoxy-2-oxoethyl)phenyl] 4-(1-adamantylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[4-(2-ethoxy-2-oxoethyl)phenyl] 4-(1-adamantylcarbamoylamino)butanoate
PubChem CID11212905
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name[4-(2-ethoxy-2-oxoethyl)phenyl] 4-(1-adamantylcarbamoylamino)butanoate
SMILESCCOC(=O)Cc1ccc(OC(=O)CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H34N2O5/c1-2-31-23(29)13-17-5-7-21(8-6-17)32-22(28)4-3-9-26-24(30)27-25-14-18-10-19(15-25)12-20(11-18)16-25/h5-8,18-20H,2-4,9-16H2,1H3,(H2,26,27,30)
InChIKeyUWAQYVMBBMJVFB-UHFFFAOYSA-N
XLogP3.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxy-2-oxoethyl)phenyl] 4-(1-adamantylcarbamoylamino)butanoate?
The IUPAC name of [4-(2-ethoxy-2-oxoethyl)phenyl] 4-(1-adamantylcarbamoylamino)butanoate (CID 11212905) is [4-(2-ethoxy-2-oxoethyl)phenyl] 4-(1-adamantylcarbamoylamino)butanoate.
What is the SMILES notation for [4-(2-ethoxy-2-oxoethyl)phenyl] 4-(1-adamantylcarbamoylamino)butanoate?
The canonical SMILES for [4-(2-ethoxy-2-oxoethyl)phenyl] 4-(1-adamantylcarbamoylamino)butanoate is CCOC(=O)Cc1ccc(OC(=O)CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [4-(2-ethoxy-2-oxoethyl)phenyl] 4-(1-adamantylcarbamoylamino)butanoate?
The InChIKey is UWAQYVMBBMJVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-2-31-23(29)13-17-5-7-21(8-6-17)32-22(28)4-3-9-26-24(30)27-25-14-18-10-19(15-25)12-20(11-18)16-25/h5-8,18-20H,2-4,9-16H2,1H3,(H2,26,27,30).
What are the key properties of [4-(2-ethoxy-2-oxoethyl)phenyl] 4-(1-adamantylcarbamoylamino)butanoate?
[4-(2-ethoxy-2-oxoethyl)phenyl] 4-(1-adamantylcarbamoylamino)butanoate has a molecular weight of 442.56 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxy-2-oxoethyl)phenyl] 4-(1-adamantylcarbamoylamino)butanoate is sourced from PubChem (CID 11212905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).