[2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate

C22H29NO5 — CID 7811763

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C22H29NO5/c1-3-27-18-5-4-17(9-19(18)26-2)21(25)28-13-20(24)23-22-10-14-6-15(11-22)8-16(7-14)12-22/h4-5,9,14-16H,3,6-8,10-13H2,1-2H3,(H,23,24)
InChIKeyMCLLEMSVCFUQPU-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.34
Rot. Bonds7

About [2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate

[2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate (PubChem CID 7811763) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
PubChem CID7811763
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C22H29NO5/c1-3-27-18-5-4-17(9-19(18)26-2)21(25)28-13-20(24)23-22-10-14-6-15(11-22)8-16(7-14)12-22/h4-5,9,14-16H,3,6-8,10-13H2,1-2H3,(H,23,24)
InChIKeyMCLLEMSVCFUQPU-UHFFFAOYSA-N
XLogP3.34
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1-adamantylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903727
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 16527888
[2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712234
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903408
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7785741
[2-(1-adamantylamino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844599
[2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 23931388
[2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate
CID 4648812
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate
CID 35964734
[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 16521264
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2500974

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate (CID 7811763) is [2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate is CCOc1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The InChIKey is MCLLEMSVCFUQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5/c1-3-27-18-5-4-17(9-19(18)26-2)21(25)28-13-20(24)23-22-10-14-6-15(11-22)8-16(7-14)12-22/h4-5,9,14-16H,3,6-8,10-13H2,1-2H3,(H,23,24).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
[2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate has a molecular weight of 387.48 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 7811763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).