[2-(1-adamantylamino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate

C24H31NO5 — CID 7133135

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
SMILESCCOc1ccc(C(=O)CCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H31NO5/c1-2-29-20-5-3-19(4-6-20)21(26)7-8-23(28)30-15-22(27)25-24-12-16-9-17(13-24)11-18(10-16)14-24/h3-6,16-18H,2,7-15H2,1H3,(H,25,27)
InChIKeyGIFRLTOHZLIAEA-UHFFFAOYSA-N
MW413.51 g/mol
LogP3.68
Rot. Bonds9

About [2-(1-adamantylamino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate

[2-(1-adamantylamino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate (PubChem CID 7133135) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
PubChem CID7133135
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
SMILESCCOc1ccc(C(=O)CCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H31NO5/c1-2-29-20-5-3-19(4-6-20)21(26)7-8-23(28)30-15-22(27)25-24-12-16-9-17(13-24)11-18(10-16)14-24/h3-6,16-18H,2,7-15H2,1H3,(H,25,27)
InChIKeyGIFRLTOHZLIAEA-UHFFFAOYSA-N
XLogP3.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1-adamantylamino)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884866
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 3467304
[2-(1-adamantylamino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844599
[2-(1-adamantylamino)-2-oxoethyl] 2-phenoxyacetate
CID 5158793
[2-(1-adamantylamino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
CID 3606825
[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133149
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190589
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750963
[2-(4-fluoroanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133158
[2-(1-adamantylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903727
[2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811763
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-(4-ethoxyphenyl)-4-oxobutanoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate (CID 7133135) is [2-(1-adamantylamino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate is CCOc1ccc(C(=O)CCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate?
The InChIKey is GIFRLTOHZLIAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-2-29-20-5-3-19(4-6-20)21(26)7-8-23(28)30-15-22(27)25-24-12-16-9-17(13-24)11-18(10-16)14-24/h3-6,16-18H,2,7-15H2,1H3,(H,25,27).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate?
[2-(1-adamantylamino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate has a molecular weight of 413.51 g/mol, XLogP of 3.68, 9 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-(4-ethoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 7133135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).