[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] adamantane-1-carboxylate

C25H33NO4 — CID 7873759

IUPAC[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] adamantane-1-carboxylate
SMILESCCCCCC(=O)Nc1ccc(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H33NO4/c1-2-3-4-5-23(28)26-21-8-6-20(7-9-21)22(27)16-30-24(29)25-13-17-10-18(14-25)12-19(11-17)15-25/h6-9,17-19H,2-5,10-16H2,1H3,(H,26,28)
InChIKeyNWHMBQAMLBAFOE-UHFFFAOYSA-N
MW411.54 g/mol
LogP5.15
Rot. Bonds9

About [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] adamantane-1-carboxylate

[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 7873759) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] adamantane-1-carboxylate
PubChem CID7873759
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] adamantane-1-carboxylate
SMILESCCCCCC(=O)Nc1ccc(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H33NO4/c1-2-3-4-5-23(28)26-21-8-6-20(7-9-21)22(27)16-30-24(29)25-13-17-10-18(14-25)12-19(11-17)15-25/h6-9,17-19H,2-5,10-16H2,1H3,(H,26,28)
InChIKeyNWHMBQAMLBAFOE-UHFFFAOYSA-N
XLogP5.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4877219
[2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate
CID 23738204
N-[4-(butanoylamino)phenyl]adamantane-1-carboxamide
CID 54787349
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 3-hydroxybenzoate
CID 7790011
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750261
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] pyridine-2-carboxylate
CID 7477362
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568897
ethyl 4-(icosanoylamino)benzoate
CID 4522300
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 16564557
butyl 4-(decanoylamino)benzoate
CID 3404776

Frequently Asked Questions

What is the IUPAC name of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] adamantane-1-carboxylate (CID 7873759) is [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] adamantane-1-carboxylate is CCCCCC(=O)Nc1ccc(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is NWHMBQAMLBAFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-2-3-4-5-23(28)26-21-8-6-20(7-9-21)22(27)16-30-24(29)25-13-17-10-18(14-25)12-19(11-17)15-25/h6-9,17-19H,2-5,10-16H2,1H3,(H,26,28).
What are the key properties of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] adamantane-1-carboxylate?
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 411.54 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 7873759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).