[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate

C28H39N3O4 — CID 55355829

IUPAC[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
SMILESCc1cccc(CN2CCN(C(=O)COC(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c1
InChIInChI=1S/C28H39N3O4/c1-20-3-2-4-21(9-20)18-30-5-7-31(8-6-30)26(33)19-35-27(34)17-29-25(32)16-28-13-22-10-23(14-28)12-24(11-22)15-28/h2-4,9,22-24H,5-8,10-19H2,1H3,(H,29,32)
InChIKeyZDQCMLBLAZASPW-UHFFFAOYSA-N
MW481.64 g/mol
LogP2.91
Rot. Bonds8

About [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate

[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate (PubChem CID 55355829) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate.

Molecular Properties

Compound Name[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
PubChem CID55355829
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Name[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
SMILESCc1cccc(CN2CCN(C(=O)COC(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c1
InChIInChI=1S/C28H39N3O4/c1-20-3-2-4-21(9-20)18-30-5-7-31(8-6-30)26(33)19-35-27(34)17-29-25(32)16-28-13-22-10-23(14-28)12-24(11-22)15-28/h2-4,9,22-24H,5-8,10-19H2,1H3,(H,29,32)
InChIKeyZDQCMLBLAZASPW-UHFFFAOYSA-N
XLogP2.91
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate with MolForge

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Related Compounds

[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 27999707
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7755342
methyl 3-[[4-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate
CID 144527603
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55356059
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7360322
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 55385629
2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide
CID 71262836
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 39907965
N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 9163541
2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 167802504
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 55356237
[2-(4-ethylanilino)-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7251677

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate?
The IUPAC name of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate (CID 55355829) is [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate.
What is the SMILES notation for [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate?
The canonical SMILES for [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate is Cc1cccc(CN2CCN(C(=O)COC(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c1.
What is the InChIKey of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate?
The InChIKey is ZDQCMLBLAZASPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-20-3-2-4-21(9-20)18-30-5-7-31(8-6-30)26(33)19-35-27(34)17-29-25(32)16-28-13-22-10-23(14-28)12-24(11-22)15-28/h2-4,9,22-24H,5-8,10-19H2,1H3,(H,29,32).
What are the key properties of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate?
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate has a molecular weight of 481.64 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate is sourced from PubChem (CID 55355829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).