[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate

C22H28N2O5 — CID 4884460

IUPAC[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H28N2O5/c1-28-18-4-2-14(3-5-18)9-20(26)29-13-19(25)23-21(27)24-22-10-15-6-16(11-22)8-17(7-15)12-22/h2-5,15-17H,6-13H2,1H3,(H2,23,24,25,27)
InChIKeySDSZPASYZDKCIA-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.58
Rot. Bonds6

About [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate

[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate (PubChem CID 4884460) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
PubChem CID4884460
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H28N2O5/c1-28-18-4-2-14(3-5-18)9-20(26)29-13-19(25)23-21(27)24-22-10-15-6-16(11-22)8-17(7-15)12-22/h2-5,15-17H,6-13H2,1H3,(H2,23,24,25,27)
InChIKeySDSZPASYZDKCIA-UHFFFAOYSA-N
XLogP2.58
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate (CID 4884460) is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
The InChIKey is SDSZPASYZDKCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-28-18-4-2-14(3-5-18)9-20(26)29-13-19(25)23-21(27)24-22-10-15-6-16(11-22)8-17(7-15)12-22/h2-5,15-17H,6-13H2,1H3,(H2,23,24,25,27).
What are the key properties of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate has a molecular weight of 400.48 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 4884460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).