pentyl 4-(1-adamantylcarbamoylamino)benzoate

C23H32N2O3 — CID 11338104

IUPACpentyl 4-(1-adamantylcarbamoylamino)benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H32N2O3/c1-2-3-4-9-28-21(26)19-5-7-20(8-6-19)24-22(27)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h5-8,16-18H,2-4,9-15H2,1H3,(H2,24,25,27)
InChIKeyWXVGAPMYBKZGGZ-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.12
Rot. Bonds7

About pentyl 4-(1-adamantylcarbamoylamino)benzoate

pentyl 4-(1-adamantylcarbamoylamino)benzoate (PubChem CID 11338104) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is pentyl 4-(1-adamantylcarbamoylamino)benzoate.

Molecular Properties

Compound Namepentyl 4-(1-adamantylcarbamoylamino)benzoate
PubChem CID11338104
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Namepentyl 4-(1-adamantylcarbamoylamino)benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H32N2O3/c1-2-3-4-9-28-21(26)19-5-7-20(8-6-19)24-22(27)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h5-8,16-18H,2-4,9-15H2,1H3,(H2,24,25,27)
InChIKeyWXVGAPMYBKZGGZ-UHFFFAOYSA-N
XLogP5.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.12
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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Related Compounds

4-(1-adamantylcarbamoylamino)-N-propylbenzamide
CID 17180776
4-(1-adamantylcarbamoylamino)benzamide
CID 108896054
butyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate
CID 7695320
4-(1-adamantylcarbamoylamino)-N-cyclopropylbenzamide
CID 17180551
ethyl 4-(1-adamantylmethylcarbamoylamino)benzoate
CID 2926457
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
butyl 4-(decanoylamino)benzoate
CID 3404776
1-(1-adamantyl)-3-(4-tert-butylphenyl)urea
CID 108884866
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
butyl 4-(cyclohexylcarbamoylamino)benzoate
CID 5108905
pentyl 4-(3-methylbut-2-enoylamino)benzoate
CID 19177465

Frequently Asked Questions

What is the IUPAC name of pentyl 4-(1-adamantylcarbamoylamino)benzoate?
The IUPAC name of pentyl 4-(1-adamantylcarbamoylamino)benzoate (CID 11338104) is pentyl 4-(1-adamantylcarbamoylamino)benzoate.
What is the SMILES notation for pentyl 4-(1-adamantylcarbamoylamino)benzoate?
The canonical SMILES for pentyl 4-(1-adamantylcarbamoylamino)benzoate is CCCCCOC(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of pentyl 4-(1-adamantylcarbamoylamino)benzoate?
The InChIKey is WXVGAPMYBKZGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-2-3-4-9-28-21(26)19-5-7-20(8-6-19)24-22(27)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h5-8,16-18H,2-4,9-15H2,1H3,(H2,24,25,27).
What are the key properties of pentyl 4-(1-adamantylcarbamoylamino)benzoate?
pentyl 4-(1-adamantylcarbamoylamino)benzoate has a molecular weight of 384.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-(1-adamantylcarbamoylamino)benzoate is sourced from PubChem (CID 11338104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).