N-(4-methoxyphenyl)-5-nitro-2-piperazin-1-ylbenzamide

C18H20N4O4 — CID 2947871

IUPACN-(4-methoxyphenyl)-5-nitro-2-piperazin-1-ylbenzamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCNCC2)cc1
InChIInChI=1S/C18H20N4O4/c1-26-15-5-2-13(3-6-15)20-18(23)16-12-14(22(24)25)4-7-17(16)21-10-8-19-9-11-21/h2-7,12,19H,8-11H2,1H3,(H,20,23)
InChIKeyMKBGKABMPIXUIM-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.27
Rot. Bonds5

About N-(4-methoxyphenyl)-5-nitro-2-piperazin-1-ylbenzamide

N-(4-methoxyphenyl)-5-nitro-2-piperazin-1-ylbenzamide (PubChem CID 2947871) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-nitro-2-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-nitro-2-piperazin-1-ylbenzamide
PubChem CID2947871
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC NameN-(4-methoxyphenyl)-5-nitro-2-piperazin-1-ylbenzamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCNCC2)cc1
InChIInChI=1S/C18H20N4O4/c1-26-15-5-2-13(3-6-15)20-18(23)16-12-14(22(24)25)4-7-17(16)21-10-8-19-9-11-21/h2-7,12,19H,8-11H2,1H3,(H,20,23)
InChIKeyMKBGKABMPIXUIM-UHFFFAOYSA-N
XLogP2.27
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
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-methoxyphenyl)-5-nitro-2-piperazin-1-ylbenzamide?
The IUPAC name of N-(4-methoxyphenyl)-5-nitro-2-piperazin-1-ylbenzamide (CID 2947871) is N-(4-methoxyphenyl)-5-nitro-2-piperazin-1-ylbenzamide.
What is the SMILES notation for N-(4-methoxyphenyl)-5-nitro-2-piperazin-1-ylbenzamide?
The canonical SMILES for N-(4-methoxyphenyl)-5-nitro-2-piperazin-1-ylbenzamide is COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCNCC2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-nitro-2-piperazin-1-ylbenzamide?
The InChIKey is MKBGKABMPIXUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-26-15-5-2-13(3-6-15)20-18(23)16-12-14(22(24)25)4-7-17(16)21-10-8-19-9-11-21/h2-7,12,19H,8-11H2,1H3,(H,20,23).
What are the key properties of N-(4-methoxyphenyl)-5-nitro-2-piperazin-1-ylbenzamide?
N-(4-methoxyphenyl)-5-nitro-2-piperazin-1-ylbenzamide has a molecular weight of 356.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-nitro-2-piperazin-1-ylbenzamide is sourced from PubChem (CID 2947871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).