1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine

C16H25N3O4 — CID 2582700

IUPAC1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine
SMILESCc1ccc(OCCOCCN2CCN(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O4/c1-14-3-4-16(15(13-14)19(20)21)23-12-11-22-10-9-18-7-5-17(2)6-8-18/h3-4,13H,5-12H2,1-2H3
InChIKeyMRAAMPCOEUCAAU-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.55
Rot. Bonds8

About 1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine

1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine (PubChem CID 2582700) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine
PubChem CID2582700
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine
SMILESCc1ccc(OCCOCCN2CCN(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O4/c1-14-3-4-16(15(13-14)19(20)21)23-12-11-22-10-9-18-7-5-17(2)6-8-18/h3-4,13H,5-12H2,1-2H3
InChIKeyMRAAMPCOEUCAAU-UHFFFAOYSA-N
XLogP1.55
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.55
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-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine?
The IUPAC name of 1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine (CID 2582700) is 1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine.
What is the SMILES notation for 1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine?
The canonical SMILES for 1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine is Cc1ccc(OCCOCCN2CCN(C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine?
The InChIKey is MRAAMPCOEUCAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-14-3-4-16(15(13-14)19(20)21)23-12-11-22-10-9-18-7-5-17(2)6-8-18/h3-4,13H,5-12H2,1-2H3.
What are the key properties of 1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine?
1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine has a molecular weight of 323.39 g/mol, XLogP of 1.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine is sourced from PubChem (CID 2582700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).