[2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate

C24H33NO4 — CID 7210696

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H33NO4/c1-16(2)13-28-21-5-3-20(4-6-21)23(27)29-14-22(26)25-15-24-10-17-7-18(11-24)9-19(8-17)12-24/h3-6,16-19H,7-15H2,1-2H3,(H,25,26)
InChIKeyAQHJIVSJTAAWPK-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.21
Rot. Bonds8

About [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate

[2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate (PubChem CID 7210696) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
PubChem CID7210696
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H33NO4/c1-16(2)13-28-21-5-3-20(4-6-21)23(27)29-14-22(26)25-15-24-10-17-7-18(11-24)9-19(8-17)12-24/h3-6,16-19H,7-15H2,1-2H3,(H,25,26)
InChIKeyAQHJIVSJTAAWPK-UHFFFAOYSA-N
XLogP4.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate
CID 7859627
[2-(1-adamantylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 4781965
[2-(1-adamantylmethylamino)-2-oxoethyl] pyridine-4-carboxylate
CID 7478107
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 2680608
[2-(cyclopentylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 2680572
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903408
N-(1-adamantylmethyl)-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 7795150
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 2680578
[2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833521
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9065231
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194340
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 2635010

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate (CID 7210696) is [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate is CC(C)COc1ccc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
The InChIKey is AQHJIVSJTAAWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4/c1-16(2)13-28-21-5-3-20(4-6-21)23(27)29-14-22(26)25-15-24-10-17-7-18(11-24)9-19(8-17)12-24/h3-6,16-19H,7-15H2,1-2H3,(H,25,26).
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
[2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate has a molecular weight of 399.53 g/mol, XLogP of 4.21, 8 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-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7210696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).