[2-(1-adamantylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate

C22H29NO4 — CID 4153951

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H29NO4/c1-14-3-15(2)5-19(4-14)26-13-21(25)27-12-20(24)23-22-9-16-6-17(10-22)8-18(7-16)11-22/h3-5,16-18H,6-13H2,1-2H3,(H,23,24)
InChIKeyPDWRRYBRIWMTHH-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.31
Rot. Bonds6

About [2-(1-adamantylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate

[2-(1-adamantylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate (PubChem CID 4153951) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
PubChem CID4153951
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H29NO4/c1-14-3-15(2)5-19(4-14)26-13-21(25)27-12-20(24)23-22-9-16-6-17(10-22)8-18(7-16)11-22/h3-5,16-18H,6-13H2,1-2H3,(H,23,24)
InChIKeyPDWRRYBRIWMTHH-UHFFFAOYSA-N
XLogP3.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate (CID 4153951) is [2-(1-adamantylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate is Cc1cc(C)cc(OCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is PDWRRYBRIWMTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-14-3-15(2)5-19(4-14)26-13-21(25)27-12-20(24)23-22-9-16-6-17(10-22)8-18(7-16)11-22/h3-5,16-18H,6-13H2,1-2H3,(H,23,24).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
[2-(1-adamantylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 371.48 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 4153951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).