[2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate

C23H32N2O3 — CID 23738204

IUPAC[2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H32N2O3/c1-3-25(4-2)20-7-5-19(6-8-20)24-21(26)15-28-22(27)23-12-16-9-17(13-23)11-18(10-16)14-23/h5-8,16-18H,3-4,9-15H2,1-2H3,(H,24,26)
InChIKeyZITKRDIMCQTKOS-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.23
Rot. Bonds7

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

[2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 23738204) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is [2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate
PubChem CID23738204
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name[2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H32N2O3/c1-3-25(4-2)20-7-5-19(6-8-20)24-21(26)15-28-22(27)23-12-16-9-17(13-23)11-18(10-16)14-23/h5-8,16-18H,3-4,9-15H2,1-2H3,(H,24,26)
InChIKeyZITKRDIMCQTKOS-UHFFFAOYSA-N
XLogP4.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [2-[4-(diethylamino)anilino]-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-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4877219
[2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4828855
[2-(4-acetamidoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4543424
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 7514352
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] adamantane-1-carboxylate
CID 7873759
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate
CID 4307596
[2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 5056388
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] adamantane-1-carboxylate
CID 23990804
[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-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] adamantane-1-carboxylate
CID 4526537
[2-(4-carbamoylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3894790

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate (CID 23738204) is [2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate is CCN(CC)c1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is ZITKRDIMCQTKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-3-25(4-2)20-7-5-19(6-8-20)24-21(26)15-28-22(27)23-12-16-9-17(13-23)11-18(10-16)14-23/h5-8,16-18H,3-4,9-15H2,1-2H3,(H,24,26).
What are the key properties of [2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate?
[2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 23738204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).