[2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate

C19H24N2O3 — CID 4648812

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H24N2O3/c20-16-3-1-15(2-4-16)18(23)24-11-17(22)21-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11,20H2,(H,21,22)
InChIKeyOKULDACGQAWJAP-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.51
Rot. Bonds4

About [2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate

[2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate (PubChem CID 4648812) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate
PubChem CID4648812
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H24N2O3/c20-16-3-1-15(2-4-16)18(23)24-11-17(22)21-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11,20H2,(H,21,22)
InChIKeyOKULDACGQAWJAP-UHFFFAOYSA-N
XLogP2.51
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 16521264
[2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 23931388
[2-(1-adamantylamino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
CID 23958857
[2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate
CID 122386765
[2-(1-adamantylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903727
[2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811763
[2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445470
[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471389
[2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 5032959
[2-(1-adamantylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204680
[2-(1-adamantylamino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 4310598
[2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712234

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate (CID 4648812) is [2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate is Nc1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate?
The InChIKey is OKULDACGQAWJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c20-16-3-1-15(2-4-16)18(23)24-11-17(22)21-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11,20H2,(H,21,22).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate?
[2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate has a molecular weight of 328.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate is sourced from PubChem (CID 4648812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).