[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C27H34N2O5 — CID 3389871

IUPAC[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H34N2O5/c1-16-24(17(2)34-29-16)14-32-23-6-4-22(5-7-23)26(31)33-15-25(30)28-18(3)27-11-19-8-20(12-27)10-21(9-19)13-27/h4-7,18-21H,8-15H2,1-3H3,(H,28,30)
InChIKeyDBPMIQPARBECRL-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.75
Rot. Bonds8

About [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 3389871) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID3389871
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H34N2O5/c1-16-24(17(2)34-29-16)14-32-23-6-4-22(5-7-23)26(31)33-15-25(30)28-18(3)27-11-19-8-20(12-27)10-21(9-19)13-27/h4-7,18-21H,8-15H2,1-3H3,(H,28,30)
InChIKeyDBPMIQPARBECRL-UHFFFAOYSA-N
XLogP4.75
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate with MolForge

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Related Compounds

[2-(1-adamantylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 4781965
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783764
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2635286
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794015
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 42980957
4-[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethoxy]benzamide
CID 7931345
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2457673
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 4784630
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7240217
[2-(2-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7240216
[2-(benzylcarbamoylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 4848853
[2-(dimethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625862

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 3389871) is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is DBPMIQPARBECRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-16-24(17(2)34-29-16)14-32-23-6-4-22(5-7-23)26(31)33-15-25(30)28-18(3)27-11-19-8-20(12-27)10-21(9-19)13-27/h4-7,18-21H,8-15H2,1-3H3,(H,28,30).
What are the key properties of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 466.58 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 3389871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).