2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)-2-oxoacetamide

C20H22N4O5 — CID 16813194

IUPAC2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)-2-oxoacetamide
SMILESCOc1ccc(N2CCN(C(=O)C(=O)Nc3ccc([N+](=O)[O-])cc3C)CC2)cc1
InChIInChI=1S/C20H22N4O5/c1-14-13-16(24(27)28)5-8-18(14)21-19(25)20(26)23-11-9-22(10-12-23)15-3-6-17(29-2)7-4-15/h3-8,13H,9-12H2,1-2H3,(H,21,25)
InChIKeySMJYJRUPVBHVMR-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.20
Rot. Bonds4

About 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)-2-oxoacetamide

2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)-2-oxoacetamide (PubChem CID 16813194) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)-2-oxoacetamide
PubChem CID16813194
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)-2-oxoacetamide
SMILESCOc1ccc(N2CCN(C(=O)C(=O)Nc3ccc([N+](=O)[O-])cc3C)CC2)cc1
InChIInChI=1S/C20H22N4O5/c1-14-13-16(24(27)28)5-8-18(14)21-19(25)20(26)23-11-9-22(10-12-23)15-3-6-17(29-2)7-4-15/h3-8,13H,9-12H2,1-2H3,(H,21,25)
InChIKeySMJYJRUPVBHVMR-UHFFFAOYSA-N
XLogP2.20
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)-2-oxoacetamide?
The IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)-2-oxoacetamide (CID 16813194) is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)-2-oxoacetamide.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)-2-oxoacetamide?
The canonical SMILES for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)-2-oxoacetamide is COc1ccc(N2CCN(C(=O)C(=O)Nc3ccc([N+](=O)[O-])cc3C)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)-2-oxoacetamide?
The InChIKey is SMJYJRUPVBHVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-14-13-16(24(27)28)5-8-18(14)21-19(25)20(26)23-11-9-22(10-12-23)15-3-6-17(29-2)7-4-15/h3-8,13H,9-12H2,1-2H3,(H,21,25).
What are the key properties of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)-2-oxoacetamide?
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)-2-oxoacetamide has a molecular weight of 398.42 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)-2-oxoacetamide is sourced from PubChem (CID 16813194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).