ethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate

C23H33N5O5 — CID 29161100

IUPACethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C23H33N5O5/c1-4-33-23(32)27-11-9-26(10-12-27)15-21(30)28-8-7-24-22(31)19(28)14-20(29)25-18-6-5-16(2)17(3)13-18/h5-6,13,19H,4,7-12,14-15H2,1-3H3,(H,24,31)(H,25,29)/t19-/m0/s1
InChIKeyZXWHXLJEYPGMRT-IBGZPJMESA-N
MW459.55 g/mol
LogP0.73
Rot. Bonds6

About ethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 29161100) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is ethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID29161100
Molecular FormulaC23H33N5O5
Molecular Weight459.55 g/mol
Exact Mass459.25
IUPAC Nameethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C23H33N5O5/c1-4-33-23(32)27-11-9-26(10-12-27)15-21(30)28-8-7-24-22(31)19(28)14-20(29)25-18-6-5-16(2)17(3)13-18/h5-6,13,19H,4,7-12,14-15H2,1-3H3,(H,24,31)(H,25,29)/t19-/m0/s1
InChIKeyZXWHXLJEYPGMRT-IBGZPJMESA-N
XLogP0.73
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 29111786
2-[1-[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 17036604
ethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 30468443
ethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate
CID 43832296
2-[(2R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(4-fluorophenyl)acetamide
CID 29111560
ethyl 1-[2-[(2R)-2-(2-anilino-2-oxoethyl)-3-oxopiperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 41130879
ethyl 4-[[2-[1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate
CID 43832315
N-(4-fluorophenyl)-2-[(2R)-1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 29044636
N-(4-fluorophenyl)-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 17039233
N-(2,4-dimethylphenyl)-2-[1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 43832372
N-(4-ethylphenyl)-2-[1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 16653833
2-[1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2-methylphenyl)acetamide
CID 16653945

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate (CID 29161100) is ethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(C)c(C)c2)CC1.
What is the InChIKey of ethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is ZXWHXLJEYPGMRT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33N5O5/c1-4-33-23(32)27-11-9-26(10-12-27)15-21(30)28-8-7-24-22(31)19(28)14-20(29)25-18-6-5-16(2)17(3)13-18/h5-6,13,19H,4,7-12,14-15H2,1-3H3,(H,24,31)(H,25,29)/t19-/m0/s1.
What are the key properties of ethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 29161100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).