[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate

C22H29NO3 — CID 16521264

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H29NO3/c1-14(2)18-3-5-19(6-4-18)21(25)26-13-20(24)23-22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,14-17H,7-13H2,1-2H3,(H,23,24)
InChIKeyXWTGMCAFPRIUBX-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.05
Rot. Bonds5

About [2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate

[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate (PubChem CID 16521264) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
PubChem CID16521264
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H29NO3/c1-14(2)18-3-5-19(6-4-18)21(25)26-13-20(24)23-22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,14-17H,7-13H2,1-2H3,(H,23,24)
InChIKeyXWTGMCAFPRIUBX-UHFFFAOYSA-N
XLogP4.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate
CID 4648812
[2-(1-adamantylamino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
CID 23958857
[2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 23931388
[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-chloro-3-nitrobenzoate
CID 7471389
[2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712234
[2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445470
[2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535361
[2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806621
(2-amino-2-oxoethyl) 4-propan-2-ylbenzoate
CID 2505465
N-(1-adamantyl)-2-[[amino-(4-methoxyphenyl)methylidene]amino]oxyacetamide
CID 75136185

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate (CID 16521264) is [2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate?
The InChIKey is XWTGMCAFPRIUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-14(2)18-3-5-19(6-4-18)21(25)26-13-20(24)23-22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,14-17H,7-13H2,1-2H3,(H,23,24).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate?
[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate has a molecular weight of 355.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 16521264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).