[4-(1-adamantylcarbamoylamino)phenyl] propanoate

C20H26N2O3 — CID 59168771

IUPAC[4-(1-adamantylcarbamoylamino)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H26N2O3/c1-2-18(23)25-17-5-3-16(4-6-17)21-19(24)22-20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,2,7-12H2,1H3,(H2,21,22,24)
InChIKeyMNODZGYVDJELII-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.09
Rot. Bonds4

About [4-(1-adamantylcarbamoylamino)phenyl] propanoate

[4-(1-adamantylcarbamoylamino)phenyl] propanoate (PubChem CID 59168771) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is [4-(1-adamantylcarbamoylamino)phenyl] propanoate.

Molecular Properties

Compound Name[4-(1-adamantylcarbamoylamino)phenyl] propanoate
PubChem CID59168771
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name[4-(1-adamantylcarbamoylamino)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H26N2O3/c1-2-18(23)25-17-5-3-16(4-6-17)21-19(24)22-20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,2,7-12H2,1H3,(H2,21,22,24)
InChIKeyMNODZGYVDJELII-UHFFFAOYSA-N
XLogP4.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.09
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 [4-(1-adamantylcarbamoylamino)phenyl] propanoate?
The IUPAC name of [4-(1-adamantylcarbamoylamino)phenyl] propanoate (CID 59168771) is [4-(1-adamantylcarbamoylamino)phenyl] propanoate.
What is the SMILES notation for [4-(1-adamantylcarbamoylamino)phenyl] propanoate?
The canonical SMILES for [4-(1-adamantylcarbamoylamino)phenyl] propanoate is CCC(=O)Oc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [4-(1-adamantylcarbamoylamino)phenyl] propanoate?
The InChIKey is MNODZGYVDJELII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-2-18(23)25-17-5-3-16(4-6-17)21-19(24)22-20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,2,7-12H2,1H3,(H2,21,22,24).
What are the key properties of [4-(1-adamantylcarbamoylamino)phenyl] propanoate?
[4-(1-adamantylcarbamoylamino)phenyl] propanoate has a molecular weight of 342.44 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantylcarbamoylamino)phenyl] propanoate is sourced from PubChem (CID 59168771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).