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

C28H30N4O5 — CID 17334084

IUPACethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C28H30N4O5/c1-3-37-28(34)23-10-12-26(31-15-13-30(14-16-31)19-21-7-5-4-6-8-21)24(18-23)29-27(33)22-9-11-25(32(35)36)20(2)17-22/h4-12,17-18H,3,13-16,19H2,1-2H3,(H,29,33)
InChIKeyFIURJQXHUINJHT-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.65
Rot. Bonds8

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

ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate (PubChem CID 17334084) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
PubChem CID17334084
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Nameethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C28H30N4O5/c1-3-37-28(34)23-10-12-26(31-15-13-30(14-16-31)19-21-7-5-4-6-8-21)24(18-23)29-27(33)22-9-11-25(32(35)36)20(2)17-22/h4-12,17-18H,3,13-16,19H2,1-2H3,(H,29,33)
InChIKeyFIURJQXHUINJHT-UHFFFAOYSA-N
XLogP4.65
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.65
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
ethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-butan-2-yloxybenzoyl)amino]benzoate
CID 43913840
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7491974
ethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 17334046
ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 43914684
methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride
CID 163326563
N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 139916933
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 2971790
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7345547
N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide
CID 26691349
ethyl 4-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylbenzoate
CID 91674795
ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 7922521

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate?
The IUPAC name of ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate (CID 17334084) is ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate?
The canonical SMILES for ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate is CCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1.
What is the InChIKey of ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate?
The InChIKey is FIURJQXHUINJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-3-37-28(34)23-10-12-26(31-15-13-30(14-16-31)19-21-7-5-4-6-8-21)24(18-23)29-27(33)22-9-11-25(32(35)36)20(2)17-22/h4-12,17-18H,3,13-16,19H2,1-2H3,(H,29,33).
What are the key properties of ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate?
ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate has a molecular weight of 502.57 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 17334084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).