[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate

C22H25N3O5 — CID 55479799

IUPAC[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1ccccc1C(=O)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25N3O5/c23-20(26)15-29-19-9-5-4-8-18(19)22(28)30-16-21(27)25-12-10-24(11-13-25)14-17-6-2-1-3-7-17/h1-9H,10-16H2,(H2,23,26)
InChIKeyFZSNDJGWOSDNSN-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.05
Rot. Bonds8

About [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate (PubChem CID 55479799) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
PubChem CID55479799
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1ccccc1C(=O)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25N3O5/c23-20(26)15-29-19-9-5-4-8-18(19)22(28)30-16-21(27)25-12-10-24(11-13-25)14-17-6-2-1-3-7-17/h1-9H,10-16H2,(H2,23,26)
InChIKeyFZSNDJGWOSDNSN-UHFFFAOYSA-N
XLogP1.05
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate with MolForge

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Related Compounds

ethyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate
CID 22264628
1-(4-benzylpiperazin-1-yl)-2-(2-ethylphenoxy)ethanone
CID 2476156
butyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate
CID 22264816
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 55476319
(2-morpholin-4-yl-2-oxoethyl) 2-phenylmethoxybenzoate
CID 2365991
2-(2-amino-2-oxoethoxy)-N-[(1-benzylpiperidin-4-yl)methyl]benzamide
CID 47920766
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 46561441
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 55475153
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 46562684
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate
CID 55479261
1-(4-benzylpiperazin-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 1187384
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 55475075

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate (CID 55479799) is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate is NC(=O)COc1ccccc1C(=O)OCC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is FZSNDJGWOSDNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c23-20(26)15-29-19-9-5-4-8-18(19)22(28)30-16-21(27)25-12-10-24(11-13-25)14-17-6-2-1-3-7-17/h1-9H,10-16H2,(H2,23,26).
What are the key properties of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate?
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 411.46 g/mol, XLogP of 1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 55479799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).