[2-(1-adamantylamino)-2-oxoethyl] 2-(phenoxymethyl)benzoate

C26H29NO4 — CID 7653449

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 2-(phenoxymethyl)benzoate
SMILESO=C(COC(=O)c1ccccc1COc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29NO4/c28-24(27-26-13-18-10-19(14-26)12-20(11-18)15-26)17-31-25(29)23-9-5-4-6-21(23)16-30-22-7-2-1-3-8-22/h1-9,18-20H,10-17H2,(H,27,28)
InChIKeyKPBDNWPQIUALGG-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.51
Rot. Bonds7

About [2-(1-adamantylamino)-2-oxoethyl] 2-(phenoxymethyl)benzoate

[2-(1-adamantylamino)-2-oxoethyl] 2-(phenoxymethyl)benzoate (PubChem CID 7653449) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 2-(phenoxymethyl)benzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 2-(phenoxymethyl)benzoate
PubChem CID7653449
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 2-(phenoxymethyl)benzoate
SMILESO=C(COC(=O)c1ccccc1COc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29NO4/c28-24(27-26-13-18-10-19(14-26)12-20(11-18)15-26)17-31-25(29)23-9-5-4-6-21(23)16-30-22-7-2-1-3-8-22/h1-9,18-20H,10-17H2,(H,27,28)
InChIKeyKPBDNWPQIUALGG-UHFFFAOYSA-N
XLogP4.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1-adamantylamino)-2-oxoethyl] 2-phenoxyacetate
CID 5158793
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(phenoxymethyl)benzoate
CID 7949334
(2-amino-2-oxoethyl) 2-(phenoxymethyl)benzoate
CID 7949384
[2-(1-adamantylamino)-2-oxoethyl] 2-phenylacetate
CID 3502663
2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502168
[2-(2-chloroanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 7653462
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 18105543
[2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535361
ethyl 2-(phenoxymethyl)benzoate
CID 14674220
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 7949391
[2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate
CID 4648812
[2-(1-adamantylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502283

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-(phenoxymethyl)benzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-(phenoxymethyl)benzoate (CID 7653449) is [2-(1-adamantylamino)-2-oxoethyl] 2-(phenoxymethyl)benzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 2-(phenoxymethyl)benzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 2-(phenoxymethyl)benzoate is O=C(COC(=O)c1ccccc1COc1ccccc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 2-(phenoxymethyl)benzoate?
The InChIKey is KPBDNWPQIUALGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c28-24(27-26-13-18-10-19(14-26)12-20(11-18)15-26)17-31-25(29)23-9-5-4-6-21(23)16-30-22-7-2-1-3-8-22/h1-9,18-20H,10-17H2,(H,27,28).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 2-(phenoxymethyl)benzoate?
[2-(1-adamantylamino)-2-oxoethyl] 2-(phenoxymethyl)benzoate has a molecular weight of 419.52 g/mol, XLogP of 4.51, 7 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-(phenoxymethyl)benzoate is sourced from PubChem (CID 7653449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).