ethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate

C23H28N4O5 — CID 17334046

IUPACethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C23H28N4O5/c1-4-25-11-13-26(14-12-25)21-10-9-17(23(29)32-5-2)15-19(21)24-22(28)18-7-6-8-20(16(18)3)27(30)31/h6-10,15H,4-5,11-14H2,1-3H3,(H,24,28)
InChIKeyHEHPUQOZDIRRGD-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.47
Rot. Bonds7

About ethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate

ethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate (PubChem CID 17334046) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate
PubChem CID17334046
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Nameethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C23H28N4O5/c1-4-25-11-13-26(14-12-25)21-10-9-17(23(29)32-5-2)15-19(21)24-22(28)18-7-6-8-20(16(18)3)27(30)31/h6-10,15H,4-5,11-14H2,1-3H3,(H,24,28)
InChIKeyHEHPUQOZDIRRGD-UHFFFAOYSA-N
XLogP3.47
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate
CID 17017756
methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 7328854
ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 17334084
2-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 26726075
ethyl 4-(4-ethylpiperazin-1-yl)-3-[(4-propan-2-yloxybenzoyl)amino]benzoate
CID 17358144
methyl 3-[(2,6-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate
CID 7329217
2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid
CID 2811007
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7491974
ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 43914684
ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 7922521
ethyl 4-(4-ethylpiperazin-1-yl)-3-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 17047082
ethyl 4-[2-[(2-methyl-3-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311396

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate?
The IUPAC name of ethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate (CID 17334046) is ethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for ethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate?
The canonical SMILES for ethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate is CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c1.
What is the InChIKey of ethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate?
The InChIKey is HEHPUQOZDIRRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-4-25-11-13-26(14-12-25)21-10-9-17(23(29)32-5-2)15-19(21)24-22(28)18-7-6-8-20(16(18)3)27(30)31/h6-10,15H,4-5,11-14H2,1-3H3,(H,24,28).
What are the key properties of ethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate?
ethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate has a molecular weight of 440.50 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 17334046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).