[2-(1-adamantylmethylamino)-2-oxoethyl] 3-cyanobenzoate

C21H24N2O3 — CID 7454564

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H24N2O3/c22-11-14-2-1-3-18(7-14)20(25)26-12-19(24)23-13-21-8-15-4-16(9-21)6-17(5-15)10-21/h1-3,7,15-17H,4-6,8-10,12-13H2,(H,23,24)
InChIKeyQTHQSCXESMXQSC-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.05
Rot. Bonds5

About [2-(1-adamantylmethylamino)-2-oxoethyl] 3-cyanobenzoate

[2-(1-adamantylmethylamino)-2-oxoethyl] 3-cyanobenzoate (PubChem CID 7454564) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] 3-cyanobenzoate
PubChem CID7454564
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H24N2O3/c22-11-14-2-1-3-18(7-14)20(25)26-12-19(24)23-13-21-8-15-4-16(9-21)6-17(5-15)10-21/h1-3,7,15-17H,4-6,8-10,12-13H2,(H,23,24)
InChIKeyQTHQSCXESMXQSC-UHFFFAOYSA-N
XLogP3.05
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9065231
[2-(1-adamantylmethylamino)-2-oxoethyl] pyridine-4-carboxylate
CID 7478107
[2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate
CID 7859627
[2-(cycloheptylamino)-2-oxoethyl] 3-cyanobenzoate
CID 2626300
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate
CID 18193603
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903408
[2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210696
[2-(1-adamantylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8550624
[2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate
CID 2635537
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363782
[2-(1-adamantylmethylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351988
[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 3-cyanobenzoate (CID 7454564) is [2-(1-adamantylmethylamino)-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] 3-cyanobenzoate is N#Cc1cccc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is QTHQSCXESMXQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c22-11-14-2-1-3-18(7-14)20(25)26-12-19(24)23-13-21-8-15-4-16(9-21)6-17(5-15)10-21/h1-3,7,15-17H,4-6,8-10,12-13H2,(H,23,24).
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] 3-cyanobenzoate?
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-cyanobenzoate has a molecular weight of 352.43 g/mol, XLogP of 3.05, 5 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-cyanobenzoate is sourced from PubChem (CID 7454564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).