[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate

C21H25Br2NO3 — CID 55315981

IUPAC[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
SMILESCN(Cc1ccccc1Br)C(=O)COC(=O)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C21H25Br2NO3/c1-24(11-16-4-2-3-5-17(16)22)18(25)12-27-19(26)20-7-14-6-15(8-20)10-21(23,9-14)13-20/h2-5,14-15H,6-13H2,1H3
InChIKeyIDGYMWLTNNIXMY-UHFFFAOYSA-N
MW499.24 g/mol
LogP4.68
Rot. Bonds5

About [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate

[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate (PubChem CID 55315981) has the molecular formula C21H25Br2NO3 and a molecular weight of 499.24 g/mol. Its IUPAC name is [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
PubChem CID55315981
Molecular FormulaC21H25Br2NO3
Molecular Weight499.24 g/mol
Exact Mass497.02
IUPAC Name[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
SMILESCN(Cc1ccccc1Br)C(=O)COC(=O)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C21H25Br2NO3/c1-24(11-16-4-2-3-5-17(16)22)18(25)12-27-19(26)20-7-14-6-15(8-20)10-21(23,9-14)13-20/h2-5,14-15H,6-13H2,1H3
InChIKeyIDGYMWLTNNIXMY-UHFFFAOYSA-N
XLogP4.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.24
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[benzyl(methyl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98285905
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate
CID 55319343
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] adamantane-1-carboxylate
CID 7867134
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate
CID 55307176
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 129420593
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] adamantane-1-carboxylate
CID 9017817
[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306479
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4218406
[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182
2-(1-adamantyl)-N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]acetamide
CID 31215833
[2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415252
[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98328385

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate (CID 55315981) is [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate is CN(Cc1ccccc1Br)C(=O)COC(=O)C12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The InChIKey is IDGYMWLTNNIXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Br2NO3/c1-24(11-16-4-2-3-5-17(16)22)18(25)12-27-19(26)20-7-14-6-15(8-20)10-21(23,9-14)13-20/h2-5,14-15H,6-13H2,1H3.
What are the key properties of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate has a molecular weight of 499.24 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 55315981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).