ethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate

C22H31N5O5 — CID 43832296

IUPACethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2C(=O)NCCN2C(=O)CN2CCN(C)CC2)cc1
InChIInChI=1S/C22H31N5O5/c1-3-32-22(31)16-4-6-17(7-5-16)24-19(28)14-18-21(30)23-8-9-27(18)20(29)15-26-12-10-25(2)11-13-26/h4-7,18H,3,8-15H2,1-2H3,(H,23,30)(H,24,28)
InChIKeyGNEQLVOARLXDIC-UHFFFAOYSA-N
MW445.52 g/mol
LogP-0.23
Rot. Bonds7

About ethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate

ethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate (PubChem CID 43832296) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate
PubChem CID43832296
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Nameethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2C(=O)NCCN2C(=O)CN2CCN(C)CC2)cc1
InChIInChI=1S/C22H31N5O5/c1-3-32-22(31)16-4-6-17(7-5-16)24-19(28)14-18-21(30)23-8-9-27(18)20(29)15-26-12-10-25(2)11-13-26/h4-7,18H,3,8-15H2,1-2H3,(H,23,30)(H,24,28)
InChIKeyGNEQLVOARLXDIC-UHFFFAOYSA-N
XLogP-0.23
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-fluorophenyl)-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 17039233
N-(4-fluorophenyl)-2-[(2R)-1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 29044636
ethyl 4-[[2-[1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate
CID 43832315
ethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate
CID 7126577
ethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 29111786
ethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 29161100
2-[(2R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(4-fluorophenyl)acetamide
CID 29111560
N-(4-ethylphenyl)-2-[1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 16653833
ethyl 1-[2-[(2R)-2-(2-anilino-2-oxoethyl)-3-oxopiperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 41130879
2-[(2R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-phenylacetamide
CID 51625364
2-[1-[2-(4-benzylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
CID 16653918
N-(2-chlorophenyl)-2-[(2S)-1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 29045076

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate (CID 43832296) is ethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2C(=O)NCCN2C(=O)CN2CCN(C)CC2)cc1.
What is the InChIKey of ethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate?
The InChIKey is GNEQLVOARLXDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5/c1-3-32-22(31)16-4-6-17(7-5-16)24-19(28)14-18-21(30)23-8-9-27(18)20(29)15-26-12-10-25(2)11-13-26/h4-7,18H,3,8-15H2,1-2H3,(H,23,30)(H,24,28).
What are the key properties of ethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate has a molecular weight of 445.52 g/mol, XLogP of -0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 43832296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).