[2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate

C21H26N2O4 — CID 4877219

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H26N2O4/c1-13(24)22-17-2-4-18(5-3-17)23-19(25)12-27-20(26)21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,14-16H,6-12H2,1H3,(H,22,24)(H,23,25)
InChIKeyIKMRUVKUCJUBOQ-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.34
Rot. Bonds5

About [2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate

[2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 4877219) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID4877219
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H26N2O4/c1-13(24)22-17-2-4-18(5-3-17)23-19(25)12-27-20(26)21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,14-16H,6-12H2,1H3,(H,22,24)(H,23,25)
InChIKeyIKMRUVKUCJUBOQ-UHFFFAOYSA-N
XLogP3.34
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4543424
[2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate
CID 23738204
[2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4828855
(4-acetamidophenyl) adamantane-1-carboxylate
CID 51152656
[2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 5056388
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 7514352
[2-(4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415160
[2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 98590609
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] adamantane-1-carboxylate
CID 7873759
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55944514
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate
CID 4307596
[2-(4-carbamoylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3894790

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate (CID 4877219) is [2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate is CC(=O)Nc1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is IKMRUVKUCJUBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-13(24)22-17-2-4-18(5-3-17)23-19(25)12-27-20(26)21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,14-16H,6-12H2,1H3,(H,22,24)(H,23,25).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate?
[2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 4877219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).