N-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide

C19H22N4O4 — CID 2870988

IUPACN-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1
InChIInChI=1S/C19H22N4O4/c1-21-9-11-22(12-10-21)18-8-5-15(23(25)26)13-17(18)19(24)20-14-3-6-16(27-2)7-4-14/h3-8,13H,9-12H2,1-2H3,(H,20,24)
InChIKeyHXTDJPNCFDXLHH-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.61
Rot. Bonds5

About N-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide

N-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide (PubChem CID 2870988) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
PubChem CID2870988
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC NameN-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1
InChIInChI=1S/C19H22N4O4/c1-21-9-11-22(12-10-21)18-8-5-15(23(25)26)13-17(18)19(24)20-14-3-6-16(27-2)7-4-14/h3-8,13H,9-12H2,1-2H3,(H,20,24)
InChIKeyHXTDJPNCFDXLHH-UHFFFAOYSA-N
XLogP2.61
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.61
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-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide?
The IUPAC name of N-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide (CID 2870988) is N-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide is COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide?
The InChIKey is HXTDJPNCFDXLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-21-9-11-22(12-10-21)18-8-5-15(23(25)26)13-17(18)19(24)20-14-3-6-16(27-2)7-4-14/h3-8,13H,9-12H2,1-2H3,(H,20,24).
What are the key properties of N-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide?
N-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide has a molecular weight of 370.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 2870988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).