1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethane-1,2-dione

C19H19N3O5 — CID 53383766

IUPAC1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethane-1,2-dione
SMILESCOc1ccccc1N1CCN(C(=O)C(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H19N3O5/c1-27-17-8-3-2-7-16(17)20-9-11-21(12-10-20)19(24)18(23)14-5-4-6-15(13-14)22(25)26/h2-8,13H,9-12H2,1H3
InChIKeyRETSLTYIUHLVST-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.13
Rot. Bonds5

About 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethane-1,2-dione

1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethane-1,2-dione (PubChem CID 53383766) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethane-1,2-dione
PubChem CID53383766
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethane-1,2-dione
SMILESCOc1ccccc1N1CCN(C(=O)C(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H19N3O5/c1-27-17-8-3-2-7-16(17)20-9-11-21(12-10-20)19(24)18(23)14-5-4-6-15(13-14)22(25)26/h2-8,13H,9-12H2,1H3
InChIKeyRETSLTYIUHLVST-UHFFFAOYSA-N
XLogP2.13
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethane-1,2-dione?
The IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethane-1,2-dione (CID 53383766) is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethane-1,2-dione is COc1ccccc1N1CCN(C(=O)C(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethane-1,2-dione?
The InChIKey is RETSLTYIUHLVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-27-17-8-3-2-7-16(17)20-9-11-21(12-10-20)19(24)18(23)14-5-4-6-15(13-14)22(25)26/h2-8,13H,9-12H2,1H3.
What are the key properties of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethane-1,2-dione?
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethane-1,2-dione has a molecular weight of 369.38 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethane-1,2-dione is sourced from PubChem (CID 53383766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).