1-[3-(2-methoxy-5-nitrophenoxy)propyl]-4-methylpiperazine

C15H23N3O4 — CID 46864058

IUPAC1-[3-(2-methoxy-5-nitrophenoxy)propyl]-4-methylpiperazine
SMILESCOc1ccc([N+](=O)[O-])cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C15H23N3O4/c1-16-7-9-17(10-8-16)6-3-11-22-15-12-13(18(19)20)4-5-14(15)21-2/h4-5,12H,3,6-11H2,1-2H3
InChIKeyGIODEEXALCHTQP-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.62
Rot. Bonds7

About 1-[3-(2-methoxy-5-nitrophenoxy)propyl]-4-methylpiperazine

1-[3-(2-methoxy-5-nitrophenoxy)propyl]-4-methylpiperazine (PubChem CID 46864058) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[3-(2-methoxy-5-nitrophenoxy)propyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-(2-methoxy-5-nitrophenoxy)propyl]-4-methylpiperazine
PubChem CID46864058
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name1-[3-(2-methoxy-5-nitrophenoxy)propyl]-4-methylpiperazine
SMILESCOc1ccc([N+](=O)[O-])cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C15H23N3O4/c1-16-7-9-17(10-8-16)6-3-11-22-15-12-13(18(19)20)4-5-14(15)21-2/h4-5,12H,3,6-11H2,1-2H3
InChIKeyGIODEEXALCHTQP-UHFFFAOYSA-N
XLogP1.62
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(2-methoxy-5-nitrophenoxy)propyl]-4-methylpiperazine?
The IUPAC name of 1-[3-(2-methoxy-5-nitrophenoxy)propyl]-4-methylpiperazine (CID 46864058) is 1-[3-(2-methoxy-5-nitrophenoxy)propyl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-(2-methoxy-5-nitrophenoxy)propyl]-4-methylpiperazine?
The canonical SMILES for 1-[3-(2-methoxy-5-nitrophenoxy)propyl]-4-methylpiperazine is COc1ccc([N+](=O)[O-])cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 1-[3-(2-methoxy-5-nitrophenoxy)propyl]-4-methylpiperazine?
The InChIKey is GIODEEXALCHTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-16-7-9-17(10-8-16)6-3-11-22-15-12-13(18(19)20)4-5-14(15)21-2/h4-5,12H,3,6-11H2,1-2H3.
What are the key properties of 1-[3-(2-methoxy-5-nitrophenoxy)propyl]-4-methylpiperazine?
1-[3-(2-methoxy-5-nitrophenoxy)propyl]-4-methylpiperazine has a molecular weight of 309.37 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxy-5-nitrophenoxy)propyl]-4-methylpiperazine is sourced from PubChem (CID 46864058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).