[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate

C21H25Cl2NO3 — CID 23936826

IUPAC[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate
SMILESO=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H25Cl2NO3/c22-17-2-1-16(18(23)6-17)11-24-19(25)12-27-20(26)10-21-7-13-3-14(8-21)5-15(4-13)9-21/h1-2,6,13-15H,3-5,7-12H2,(H,24,25)
InChIKeyYMKJQPCMKREJMX-UHFFFAOYSA-N
MW410.34 g/mol
LogP4.76
Rot. Bonds6

About [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate

[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate (PubChem CID 23936826) has the molecular formula C21H25Cl2NO3 and a molecular weight of 410.34 g/mol. Its IUPAC name is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate
PubChem CID23936826
Molecular FormulaC21H25Cl2NO3
Molecular Weight410.34 g/mol
Exact Mass409.12
IUPAC Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate
SMILESO=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H25Cl2NO3/c22-17-2-1-16(18(23)6-17)11-24-19(25)12-27-20(26)10-21-7-13-3-14(8-21)5-15(4-13)9-21/h1-2,6,13-15H,3-5,7-12H2,(H,24,25)
InChIKeyYMKJQPCMKREJMX-UHFFFAOYSA-N
XLogP4.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-adamantyl)-N-[(2-chlorophenyl)methyl]acetamide
CID 8934558
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803716
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735999
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190874
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 4797350
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8609899
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 34779349
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8635247
[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7873981
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 7762959
2-(1-adamantyl)-N-[(3-chlorophenyl)methyl]acetamide
CID 2741139
N-[(2,4-dichlorophenyl)methyl]-2-iodoacetamide
CID 70030657

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate?
The IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate (CID 23936826) is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate.
What is the SMILES notation for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate?
The canonical SMILES for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate is O=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate?
The InChIKey is YMKJQPCMKREJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO3/c22-17-2-1-16(18(23)6-17)11-24-19(25)12-27-20(26)10-21-7-13-3-14(8-21)5-15(4-13)9-21/h1-2,6,13-15H,3-5,7-12H2,(H,24,25).
What are the key properties of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate?
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate has a molecular weight of 410.34 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate is sourced from PubChem (CID 23936826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).