N-[4-(4-butanoylpiperazin-1-yl)phenyl]-4-ethoxy-3-nitrobenzamide

C23H28N4O5 — CID 2950226

IUPACN-[4-(4-butanoylpiperazin-1-yl)phenyl]-4-ethoxy-3-nitrobenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCC)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C23H28N4O5/c1-3-5-22(28)26-14-12-25(13-15-26)19-9-7-18(8-10-19)24-23(29)17-6-11-21(32-4-2)20(16-17)27(30)31/h6-11,16H,3-5,12-15H2,1-2H3,(H,24,29)
InChIKeyQSOFWYKLHNGPFW-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.69
Rot. Bonds8

About N-[4-(4-butanoylpiperazin-1-yl)phenyl]-4-ethoxy-3-nitrobenzamide

N-[4-(4-butanoylpiperazin-1-yl)phenyl]-4-ethoxy-3-nitrobenzamide (PubChem CID 2950226) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is N-[4-(4-butanoylpiperazin-1-yl)phenyl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-butanoylpiperazin-1-yl)phenyl]-4-ethoxy-3-nitrobenzamide
PubChem CID2950226
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC NameN-[4-(4-butanoylpiperazin-1-yl)phenyl]-4-ethoxy-3-nitrobenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCC)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C23H28N4O5/c1-3-5-22(28)26-14-12-25(13-15-26)19-9-7-18(8-10-19)24-23(29)17-6-11-21(32-4-2)20(16-17)27(30)31/h6-11,16H,3-5,12-15H2,1-2H3,(H,24,29)
InChIKeyQSOFWYKLHNGPFW-UHFFFAOYSA-N
XLogP3.69
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-4-ethoxy-3-nitrobenzamide (CID 2950226) is N-[4-(4-butanoylpiperazin-1-yl)phenyl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-4-ethoxy-3-nitrobenzamide is CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCC)c([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is QSOFWYKLHNGPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-3-5-22(28)26-14-12-25(13-15-26)19-9-7-18(8-10-19)24-23(29)17-6-11-21(32-4-2)20(16-17)27(30)31/h6-11,16H,3-5,12-15H2,1-2H3,(H,24,29).
What are the key properties of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-4-ethoxy-3-nitrobenzamide?
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 440.50 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 2950226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).