[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

C23H23N5O7 — CID 24604382

IUPAC[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESO=C(OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1CN1C(=O)CNC1=O
InChIInChI=1S/C23H23N5O7/c29-20-13-24-23(32)27(20)14-16-3-1-2-4-19(16)22(31)35-15-21(30)26-11-9-25(10-12-26)17-5-7-18(8-6-17)28(33)34/h1-8H,9-15H2,(H,24,32)
InChIKeyRLNNNIAJQCGYSF-UHFFFAOYSA-N
MW481.47 g/mol
LogP1.15
Rot. Bonds7

About [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (PubChem CID 24604382) has the molecular formula C23H23N5O7 and a molecular weight of 481.47 g/mol. Its IUPAC name is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
PubChem CID24604382
Molecular FormulaC23H23N5O7
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESO=C(OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1CN1C(=O)CNC1=O
InChIInChI=1S/C23H23N5O7/c29-20-13-24-23(32)27(20)14-16-3-1-2-4-19(16)22(31)35-15-21(30)26-11-9-25(10-12-26)17-5-7-18(8-6-17)28(33)34/h1-8H,9-15H2,(H,24,32)
InChIKeyRLNNNIAJQCGYSF-UHFFFAOYSA-N
XLogP1.15
TPSA142.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 18133845
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 24669491
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752072
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(cyanomethyl)benzoate
CID 30656430
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55405518
2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 5042331
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate
CID 24572577
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376508
3-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 18135535
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 7921184
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate
CID 27867983
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 42985685

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (CID 24604382) is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is O=C(OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1CN1C(=O)CNC1=O.
What is the InChIKey of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The InChIKey is RLNNNIAJQCGYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O7/c29-20-13-24-23(32)27(20)14-16-3-1-2-4-19(16)22(31)35-15-21(30)26-11-9-25(10-12-26)17-5-7-18(8-6-17)28(33)34/h1-8H,9-15H2,(H,24,32).
What are the key properties of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate has a molecular weight of 481.47 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 24604382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).