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

C26H32N2O5 — CID 4781965

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H32N2O5/c1-16-23(17(2)33-28-16)13-31-22-5-3-21(4-6-22)25(30)32-14-24(29)27-15-26-10-18-7-19(11-26)9-20(8-18)12-26/h3-6,18-20H,7-15H2,1-2H3,(H,27,29)
InChIKeyUEIMIEOTBYDJOJ-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.36
Rot. Bonds8

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

[2-(1-adamantylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 4781965) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID4781965
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H32N2O5/c1-16-23(17(2)33-28-16)13-31-22-5-3-21(4-6-22)25(30)32-14-24(29)27-15-26-10-18-7-19(11-26)9-20(8-18)12-26/h3-6,18-20H,7-15H2,1-2H3,(H,27,29)
InChIKeyUEIMIEOTBYDJOJ-UHFFFAOYSA-N
XLogP4.36
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 3389871
[2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210696
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2635286
[2-(benzylcarbamoylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 4848853
[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-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate
CID 7859627
[2-(2-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7240216
[2-(dimethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625862
[2-(3-ethylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625845
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 4797668
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7240217

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 4781965) is [2-(1-adamantylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is UEIMIEOTBYDJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-16-23(17(2)33-28-16)13-31-22-5-3-21(4-6-22)25(30)32-14-24(29)27-15-26-10-18-7-19(11-26)9-20(8-18)12-26/h3-6,18-20H,7-15H2,1-2H3,(H,27,29).
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[2-(1-adamantylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 452.55 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 4781965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).