[2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate

C20H25NO3 — CID 4828855

IUPAC[2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C20H25NO3/c1-13-3-2-4-17(5-13)21-18(22)12-24-19(23)20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,14-16H,6-12H2,1H3,(H,21,22)
InChIKeyJSDIYIBFNGVGNU-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.69
Rot. Bonds4

About [2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate

[2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 4828855) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID4828855
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C20H25NO3/c1-13-3-2-4-17(5-13)21-18(22)12-24-19(23)20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,14-16H,6-12H2,1H3,(H,21,22)
InChIKeyJSDIYIBFNGVGNU-UHFFFAOYSA-N
XLogP3.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182
[2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 5056388
[2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4877219
[2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126869
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] adamantane-1-carboxylate
CID 4526537
[2-(3-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470795
[2-(3-methylanilino)-2-oxoethyl] acetate
CID 531943
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate
CID 4307596
[2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate
CID 23738204
[2-(3-chloroanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98306321
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] adamantane-1-carboxylate
CID 23990804
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 7514352

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate (CID 4828855) is [2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate is Cc1cccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is JSDIYIBFNGVGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-13-3-2-4-17(5-13)21-18(22)12-24-19(23)20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,14-16H,6-12H2,1H3,(H,21,22).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate?
[2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 4828855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).