[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate

C22H29NO4 — CID 9065231

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H29NO4/c1-26-12-15-3-2-4-19(8-15)21(25)27-13-20(24)23-14-22-9-16-5-17(10-22)7-18(6-16)11-22/h2-4,8,16-18H,5-7,9-14H2,1H3,(H,23,24)
InChIKeyKTPYKHUQQWEZDS-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.32
Rot. Bonds7

About [2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate

[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate (PubChem CID 9065231) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate
PubChem CID9065231
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H29NO4/c1-26-12-15-3-2-4-19(8-15)21(25)27-13-20(24)23-14-22-9-16-5-17(10-22)7-18(6-16)11-22/h2-4,8,16-18H,5-7,9-14H2,1H3,(H,23,24)
InChIKeyKTPYKHUQQWEZDS-UHFFFAOYSA-N
XLogP3.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-adamantylmethyl)-3-(methoxymethyl)benzamide
CID 28538241
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-cyanobenzoate
CID 7454564
[2-oxo-2-(2-phenylethylamino)ethyl] 3-(methoxymethyl)benzoate
CID 9064756
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903408
[2-(1-adamantylmethylamino)-2-oxoethyl] pyridine-4-carboxylate
CID 7478107
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate
CID 33408284
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064737
[2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate
CID 7859627
2-oxopropyl 3-(methoxymethyl)benzoate
CID 55386027
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363782
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013755
[2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210696

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate (CID 9065231) is [2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate is COCc1cccc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate?
The InChIKey is KTPYKHUQQWEZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-26-12-15-3-2-4-19(8-15)21(25)27-13-20(24)23-14-22-9-16-5-17(10-22)7-18(6-16)11-22/h2-4,8,16-18H,5-7,9-14H2,1H3,(H,23,24).
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate?
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate has a molecular weight of 371.48 g/mol, XLogP of 3.32, 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] 3-(methoxymethyl)benzoate is sourced from PubChem (CID 9065231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).