[3-(1-adamantylcarbamoylamino)phenyl] acetate

C19H24N2O3 — CID 44582417

IUPAC[3-(1-adamantylcarbamoylamino)phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H24N2O3/c1-12(22)24-17-4-2-3-16(8-17)20-18(23)21-19-9-13-5-14(10-19)7-15(6-13)11-19/h2-4,8,13-15H,5-7,9-11H2,1H3,(H2,20,21,23)
InChIKeyWBVHPBGXVKXGIE-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.70
Rot. Bonds3

About [3-(1-adamantylcarbamoylamino)phenyl] acetate

[3-(1-adamantylcarbamoylamino)phenyl] acetate (PubChem CID 44582417) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is [3-(1-adamantylcarbamoylamino)phenyl] acetate.

Molecular Properties

Compound Name[3-(1-adamantylcarbamoylamino)phenyl] acetate
PubChem CID44582417
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name[3-(1-adamantylcarbamoylamino)phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H24N2O3/c1-12(22)24-17-4-2-3-16(8-17)20-18(23)21-19-9-13-5-14(10-19)7-15(6-13)11-19/h2-4,8,13-15H,5-7,9-11H2,1H3,(H2,20,21,23)
InChIKeyWBVHPBGXVKXGIE-UHFFFAOYSA-N
XLogP3.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1-adamantylcarbamoylamino)phenyl] acetate?
The IUPAC name of [3-(1-adamantylcarbamoylamino)phenyl] acetate (CID 44582417) is [3-(1-adamantylcarbamoylamino)phenyl] acetate.
What is the SMILES notation for [3-(1-adamantylcarbamoylamino)phenyl] acetate?
The canonical SMILES for [3-(1-adamantylcarbamoylamino)phenyl] acetate is CC(=O)Oc1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [3-(1-adamantylcarbamoylamino)phenyl] acetate?
The InChIKey is WBVHPBGXVKXGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-12(22)24-17-4-2-3-16(8-17)20-18(23)21-19-9-13-5-14(10-19)7-15(6-13)11-19/h2-4,8,13-15H,5-7,9-11H2,1H3,(H2,20,21,23).
What are the key properties of [3-(1-adamantylcarbamoylamino)phenyl] acetate?
[3-(1-adamantylcarbamoylamino)phenyl] acetate has a molecular weight of 328.41 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-adamantylcarbamoylamino)phenyl] acetate is sourced from PubChem (CID 44582417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).