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

C22H24N4O6 — CID 17311396

IUPACethyl 4-[2-[(2-methyl-3-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C22H24N4O6/c1-3-32-22(29)25-13-11-24(12-14-25)21(28)17-7-4-5-9-18(17)23-20(27)16-8-6-10-19(15(16)2)26(30)31/h4-10H,3,11-14H2,1-2H3,(H,23,27)
InChIKeyHHOCFULQVNQBFN-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.07
Rot. Bonds5

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

ethyl 4-[2-[(2-methyl-3-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate (PubChem CID 17311396) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is ethyl 4-[2-[(2-methyl-3-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-methyl-3-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
PubChem CID17311396
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Nameethyl 4-[2-[(2-methyl-3-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C22H24N4O6/c1-3-32-22(29)25-13-11-24(12-14-25)21(28)17-7-4-5-9-18(17)23-20(27)16-8-6-10-19(15(16)2)26(30)31/h4-10H,3,11-14H2,1-2H3,(H,23,27)
InChIKeyHHOCFULQVNQBFN-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-[(4-chloro-2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311526
ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311598
2-methyl-3-nitro-N-[2-(3-phenylpyrrolidine-1-carbonyl)phenyl]benzamide
CID 43903884
N-[2-(ethylcarbamoyl)phenyl]-2-methyl-3-nitrobenzamide
CID 35361781
ethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 2984971
ethyl 4-[2-[(3-chlorobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311490
N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-methyl-3-nitrobenzamide
CID 55639880
2-methyl-3-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 34567735
ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311910
ethyl 4-[2-[(2-methoxy-4-methylsulfanylbenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311858
N-(2-fluorophenyl)-2-methyl-3-nitrobenzamide
CID 710979

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-methyl-3-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(2-methyl-3-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate (CID 17311396) is ethyl 4-[2-[(2-methyl-3-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2-methyl-3-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2-methyl-3-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2C)CC1.
What is the InChIKey of ethyl 4-[2-[(2-methyl-3-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is HHOCFULQVNQBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-3-32-22(29)25-13-11-24(12-14-25)21(28)17-7-4-5-9-18(17)23-20(27)16-8-6-10-19(15(16)2)26(30)31/h4-10H,3,11-14H2,1-2H3,(H,23,27).
What are the key properties of ethyl 4-[2-[(2-methyl-3-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate?
ethyl 4-[2-[(2-methyl-3-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-[(2-methyl-3-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 17311396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).