[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate

C23H30BrNO4 — CID 55318315

IUPAC[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C23H30BrNO4/c1-25(13-16-3-5-19(28-2)6-4-16)20(26)14-29-21(27)12-22-8-17-7-18(9-22)11-23(24,10-17)15-22/h3-6,17-18H,7-15H2,1-2H3
InChIKeyIAFVLZOTIWPKRV-UHFFFAOYSA-N
MW464.40 g/mol
LogP4.32
Rot. Bonds7

About [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate

[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate (PubChem CID 55318315) has the molecular formula C23H30BrNO4 and a molecular weight of 464.40 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate
PubChem CID55318315
Molecular FormulaC23H30BrNO4
Molecular Weight464.40 g/mol
Exact Mass463.14
IUPAC Name[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C23H30BrNO4/c1-25(13-16-3-5-19(28-2)6-4-16)20(26)14-29-21(27)12-22-8-17-7-18(9-22)11-23(24,10-17)15-22/h3-6,17-18H,7-15H2,1-2H3
InChIKeyIAFVLZOTIWPKRV-UHFFFAOYSA-N
XLogP4.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98292289
N-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 29295661
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846800
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 55315981
[2-(4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415160
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
CID 55640605
2-(1-aminocyclopentyl)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 64684478
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 2381043
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] adamantane-1-carboxylate
CID 7867134
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-phenoxybutanoate
CID 55304647
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 55402769

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate?
The IUPAC name of [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate (CID 55318315) is [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate?
The canonical SMILES for [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate is COc1ccc(CN(C)C(=O)COC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate?
The InChIKey is IAFVLZOTIWPKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrNO4/c1-25(13-16-3-5-19(28-2)6-4-16)20(26)14-29-21(27)12-22-8-17-7-18(9-22)11-23(24,10-17)15-22/h3-6,17-18H,7-15H2,1-2H3.
What are the key properties of [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate?
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate has a molecular weight of 464.40 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate is sourced from PubChem (CID 55318315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).