[2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate

C26H29NO4 — CID 7859627

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate
SMILESO=C(COC(=O)c1ccc(Oc2ccccc2)cc1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29NO4/c28-24(27-17-26-13-18-10-19(14-26)12-20(11-18)15-26)16-30-25(29)21-6-8-23(9-7-21)31-22-4-2-1-3-5-22/h1-9,18-20H,10-17H2,(H,27,28)
InChIKeyOQZWVSGIXIEDTP-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.97
Rot. Bonds7

About [2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate

[2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate (PubChem CID 7859627) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate
PubChem CID7859627
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate
SMILESO=C(COC(=O)c1ccc(Oc2ccccc2)cc1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29NO4/c28-24(27-17-26-13-18-10-19(14-26)12-20(11-18)15-26)16-30-25(29)21-6-8-23(9-7-21)31-22-4-2-1-3-5-22/h1-9,18-20H,10-17H2,(H,27,28)
InChIKeyOQZWVSGIXIEDTP-UHFFFAOYSA-N
XLogP4.97
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 ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210696
[2-(1-adamantylmethylamino)-2-oxoethyl] pyridine-4-carboxylate
CID 7478107
[2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833521
[2-(1-adamantylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 4781965
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-cyanobenzoate
CID 7454564
[2-(1-adamantylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8550624
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9065231
N-(1-adamantylmethyl)-3-phenoxypropanamide
CID 26202952
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903408
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
N-(1-adamantylmethyl)-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 7795150
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 5185063

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate (CID 7859627) is [2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate is O=C(COC(=O)c1ccc(Oc2ccccc2)cc1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate?
The InChIKey is OQZWVSGIXIEDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c28-24(27-17-26-13-18-10-19(14-26)12-20(11-18)15-26)16-30-25(29)21-6-8-23(9-7-21)31-22-4-2-1-3-5-22/h1-9,18-20H,10-17H2,(H,27,28).
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate?
[2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate has a molecular weight of 419.52 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate is sourced from PubChem (CID 7859627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).