[2-(benzylamino)-2-oxoethyl] adamantane-1-carboxylate

C20H25NO3 — CID 4251907

IUPAC[2-(benzylamino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccccc1
InChIInChI=1S/C20H25NO3/c22-18(21-12-14-4-2-1-3-5-14)13-24-19(23)20-9-15-6-16(10-20)8-17(7-15)11-20/h1-5,15-17H,6-13H2,(H,21,22)
InChIKeyGBWQKMPRRIDQJB-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.06
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] adamantane-1-carboxylate

[2-(benzylamino)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 4251907) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID4251907
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name[2-(benzylamino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccccc1
InChIInChI=1S/C20H25NO3/c22-18(21-12-14-4-2-1-3-5-14)13-24-19(23)20-9-15-6-16(10-20)8-17(7-15)11-20/h1-5,15-17H,6-13H2,(H,21,22)
InChIKeyGBWQKMPRRIDQJB-UHFFFAOYSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(benzylamino)-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-Oxo-2-(1-phenylethylamino)ethyl] cyclohexanecarboxylate
CID 4395063
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 4844996
Methyl 2-(adamantanylcarbonylamino)-3-phenylpropanoate
CID 466382
[2-(Benzylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2365335
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 2427732
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 2488999
N-(1-adamantylacetyl)phenylalanine
CID 2771100
N-(2-methoxyethyl)-3-phenyl-1-adamantanecarboxamide
CID 2953540
[2-Oxo-2-(1-phenylethylamino)ethyl] 3,3-diphenylpropanoate
CID 3253072
2-Oxo-2-[(2-phenylethyl)amino]ethyl 1-adamantanecarboxylate
CID 3404486
[2-Oxo-2-(2-phenylethylamino)ethyl] cyclohexanecarboxylate
CID 3612465
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 4321190

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] adamantane-1-carboxylate (CID 4251907) is [2-(benzylamino)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is GBWQKMPRRIDQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c22-18(21-12-14-4-2-1-3-5-14)13-24-19(23)20-9-15-6-16(10-20)8-17(7-15)11-20/h1-5,15-17H,6-13H2,(H,21,22).
What are the key properties of [2-(benzylamino)-2-oxoethyl] adamantane-1-carboxylate?
[2-(benzylamino)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 4251907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).