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

C21H21ClN4O6 — CID 17311526

IUPACethyl 4-[2-[(4-chloro-2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H21ClN4O6/c1-2-32-21(29)25-11-9-24(10-12-25)20(28)15-5-3-4-6-17(15)23-19(27)16-8-7-14(22)13-18(16)26(30)31/h3-8,13H,2,9-12H2,1H3,(H,23,27)
InChIKeyLCGUZVZHGZJKNV-UHFFFAOYSA-N
MW460.87 g/mol
LogP3.41
Rot. Bonds5

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

ethyl 4-[2-[(4-chloro-2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate (PubChem CID 17311526) has the molecular formula C21H21ClN4O6 and a molecular weight of 460.87 g/mol. Its IUPAC name is ethyl 4-[2-[(4-chloro-2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-chloro-2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
PubChem CID17311526
Molecular FormulaC21H21ClN4O6
Molecular Weight460.87 g/mol
Exact Mass460.11
IUPAC Nameethyl 4-[2-[(4-chloro-2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H21ClN4O6/c1-2-32-21(29)25-11-9-24(10-12-25)20(28)15-5-3-4-6-17(15)23-19(27)16-8-7-14(22)13-18(16)26(30)31/h3-8,13H,2,9-12H2,1H3,(H,23,27)
InChIKeyLCGUZVZHGZJKNV-UHFFFAOYSA-N
XLogP3.41
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 53.41
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-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311598
ethyl 4-[2-[(3-chlorobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311490
N-[2-(2-amino-2-oxoethyl)phenyl]-4-chloro-2-nitrobenzamide
CID 47037281
ethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 2984971
4-chloro-N-(2-methoxyphenyl)-2-nitrobenzamide
CID 789181
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
2-[4-(4-chloro-2-nitrobenzoyl)piperazin-1-yl]-N-phenylacetamide
CID 31149102
ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoyl]piperazine-1-carboxylate
CID 17225282
4-chloro-N-[2-(4-methylanilino)phenyl]-2-nitrobenzamide
CID 108745100

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-chloro-2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-chloro-2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate (CID 17311526) is ethyl 4-[2-[(4-chloro-2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-chloro-2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-chloro-2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[2-[(4-chloro-2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is LCGUZVZHGZJKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O6/c1-2-32-21(29)25-11-9-24(10-12-25)20(28)15-5-3-4-6-17(15)23-19(27)16-8-7-14(22)13-18(16)26(30)31/h3-8,13H,2,9-12H2,1H3,(H,23,27).
What are the key properties of ethyl 4-[2-[(4-chloro-2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate?
ethyl 4-[2-[(4-chloro-2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 460.87 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-chloro-2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 17311526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).