[2-[benzyl(methyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate

C21H26BrNO3 — CID 4075991

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C21H26BrNO3/c1-23(12-15-5-3-2-4-6-15)18(24)13-26-19(25)20-8-16-7-17(9-20)11-21(22,10-16)14-20/h2-6,16-17H,7-14H2,1H3
InChIKeyAIKBTPVUMLTKMT-UHFFFAOYSA-N
MW420.35 g/mol
LogP3.92
Rot. Bonds5

About [2-[benzyl(methyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate

[2-[benzyl(methyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate (PubChem CID 4075991) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
PubChem CID4075991
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C21H26BrNO3/c1-23(12-15-5-3-2-4-6-15)18(24)13-26-19(25)20-8-16-7-17(9-20)11-21(22,10-16)14-20/h2-6,16-17H,7-14H2,1H3
InChIKeyAIKBTPVUMLTKMT-UHFFFAOYSA-N
XLogP3.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [2-[benzyl(methyl)amino]-2-oxoethyl] 3-bromoadamantane-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

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate (CID 4075991) is [2-[benzyl(methyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate is CN(Cc1ccccc1)C(=O)COC(=O)C12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The InChIKey is AIKBTPVUMLTKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO3/c1-23(12-15-5-3-2-4-6-15)18(24)13-26-19(25)20-8-16-7-17(9-20)11-21(22,10-16)14-20/h2-6,16-17H,7-14H2,1H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate has a molecular weight of 420.35 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 4075991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).