2-(4-benzylpiperazin-1-yl)-5-nitrobenzamide

C18H20N4O3 — CID 2887476

IUPAC2-(4-benzylpiperazin-1-yl)-5-nitrobenzamide
SMILESNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H20N4O3/c19-18(23)16-12-15(22(24)25)6-7-17(16)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H2,19,23)
InChIKeyFOXCYCXVNBGXLB-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.02
Rot. Bonds5

About 2-(4-benzylpiperazin-1-yl)-5-nitrobenzamide

2-(4-benzylpiperazin-1-yl)-5-nitrobenzamide (PubChem CID 2887476) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-5-nitrobenzamide
PubChem CID2887476
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name2-(4-benzylpiperazin-1-yl)-5-nitrobenzamide
SMILESNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H20N4O3/c19-18(23)16-12-15(22(24)25)6-7-17(16)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H2,19,23)
InChIKeyFOXCYCXVNBGXLB-UHFFFAOYSA-N
XLogP2.02
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(4-benzylpiperazin-1-yl)-5-nitrobenzamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-nitrobenzamide (CID 2887476) is 2-(4-benzylpiperazin-1-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-nitrobenzamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-nitrobenzamide is NC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-nitrobenzamide?
The InChIKey is FOXCYCXVNBGXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c19-18(23)16-12-15(22(24)25)6-7-17(16)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H2,19,23).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-nitrobenzamide?
2-(4-benzylpiperazin-1-yl)-5-nitrobenzamide has a molecular weight of 340.38 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 2887476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).