ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate

C22H24N4O6 — CID 17311598

IUPACethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1
InChIInChI=1S/C22H24N4O6/c1-3-32-22(29)25-12-10-24(11-13-25)21(28)17-6-4-5-7-18(17)23-20(27)16-8-9-19(26(30)31)15(2)14-16/h4-9,14H,3,10-13H2,1-2H3,(H,23,27)
InChIKeySXVWHXJAASOINX-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.07
Rot. Bonds5

About ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate

ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate (PubChem CID 17311598) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
PubChem CID17311598
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Nameethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1
InChIInChI=1S/C22H24N4O6/c1-3-32-22(29)25-12-10-24(11-13-25)21(28)17-6-4-5-7-18(17)23-20(27)16-8-9-19(26(30)31)15(2)14-16/h4-9,14H,3,10-13H2,1-2H3,(H,23,27)
InChIKeySXVWHXJAASOINX-UHFFFAOYSA-N
XLogP3.07
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-[(2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311376
ethyl 4-[2-[(2-methyl-3-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311396
ethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 2984971
ethyl 4-[2-[(4-chloro-2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311526
N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3-methyl-4-nitrobenzamide
CID 42944721
ethyl 4-[2-[(3-chlorobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311490
3-methyl-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750889
3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 1251637
ethyl 4-[2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]piperazine-1-carboxylate
CID 17119641
N-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide
CID 17256604
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7345547
ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate
CID 18286678

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate (CID 17311598) is ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1.
What is the InChIKey of ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is SXVWHXJAASOINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-3-32-22(29)25-12-10-24(11-13-25)21(28)17-6-4-5-7-18(17)23-20(27)16-8-9-19(26(30)31)15(2)14-16/h4-9,14H,3,10-13H2,1-2H3,(H,23,27).
What are the key properties of ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate?
ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 440.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 17311598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).