[2-(1-adamantylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate

C21H27NO4 — CID 4803819

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
SMILESCc1ccccc1OCC(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO4/c1-14-4-2-3-5-18(14)25-13-20(24)26-12-19(23)22-21-9-15-6-16(10-21)8-17(7-15)11-21/h2-5,15-17H,6-13H2,1H3,(H,22,23)
InChIKeyIDNUXBSXJOINDV-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.00
Rot. Bonds6

About [2-(1-adamantylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate

[2-(1-adamantylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate (PubChem CID 4803819) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
PubChem CID4803819
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
SMILESCc1ccccc1OCC(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO4/c1-14-4-2-3-5-18(14)25-13-20(24)26-12-19(23)22-21-9-15-6-16(10-21)8-17(7-15)11-21/h2-5,15-17H,6-13H2,1H3,(H,22,23)
InChIKeyIDNUXBSXJOINDV-UHFFFAOYSA-N
XLogP3.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-Adamantyl)-2-phenoxyacetamide
CID 4042330
[2-(1-Adamantylamino)-2-oxoethyl] 2-phenoxyacetate
CID 5158793
N-1-adamantyl-2-(2-fluorophenoxy)acetamide
CID 2968977
[2-(1-Adamantylamino)-2-oxoethyl] 3-methoxybenzoate
CID 4301429
[2-(1-Adamantylamino)-2-oxoethyl] 2-methoxybenzoate
CID 4876909
[2-(1-Adamantylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 4884460
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(2-methylphenoxy)acetate
CID 7767845
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997425
[2-[(4-Methylcyclohexyl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997661
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate
CID 9329385
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24982819
N-(3,5-dimethyl-1-adamantyl)-2-(2-oxochromen-4-yl)oxypropanamide
CID 71462079

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate (CID 4803819) is [2-(1-adamantylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate is Cc1ccccc1OCC(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate?
The InChIKey is IDNUXBSXJOINDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-14-4-2-3-5-18(14)25-13-20(24)26-12-19(23)22-21-9-15-6-16(10-21)8-17(7-15)11-21/h2-5,15-17H,6-13H2,1H3,(H,22,23).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate?
[2-(1-adamantylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate has a molecular weight of 357.45 g/mol, XLogP of 3.00, 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-(2-methylphenoxy)acetate is sourced from PubChem (CID 4803819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).