1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine

C16H25N3O4 — CID 126838500

IUPAC1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine
SMILESCOCCOCCN1CCN(c2ccc([N+](=O)[O-])c(C)c2)CC1
InChIInChI=1S/C16H25N3O4/c1-14-13-15(3-4-16(14)19(20)21)18-7-5-17(6-8-18)9-10-23-12-11-22-2/h3-4,13H,5-12H2,1-2H3
InChIKeyQCCLDTYUBOOVSP-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.69
Rot. Bonds8

About 1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine

1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine (PubChem CID 126838500) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine
PubChem CID126838500
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine
SMILESCOCCOCCN1CCN(c2ccc([N+](=O)[O-])c(C)c2)CC1
InChIInChI=1S/C16H25N3O4/c1-14-13-15(3-4-16(14)19(20)21)18-7-5-17(6-8-18)9-10-23-12-11-22-2/h3-4,13H,5-12H2,1-2H3
InChIKeyQCCLDTYUBOOVSP-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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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Related Compounds

4-[4-(2-methoxyethyl)piperazin-1-yl]-2-nitrobenzaldehyde
CID 86628216
1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
CID 58723413
1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
CID 165348222
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
4-(3-methyl-4-nitrophenyl)thiomorpholine
CID 11514222
methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate
CID 36530475
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
1-(2-methoxyethyl)-4-(2-nitro-5-propan-2-ylphenyl)piperazine
CID 168729115
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide
CID 16895526
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
3-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79736549
1-(3-methyl-4-nitrophenyl)-1,4-diazepane
CID 13007953

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine?
The IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine (CID 126838500) is 1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine?
The canonical SMILES for 1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine is COCCOCCN1CCN(c2ccc([N+](=O)[O-])c(C)c2)CC1.
What is the InChIKey of 1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine?
The InChIKey is QCCLDTYUBOOVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-14-13-15(3-4-16(14)19(20)21)18-7-5-17(6-8-18)9-10-23-12-11-22-2/h3-4,13H,5-12H2,1-2H3.
What are the key properties of 1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine?
1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine has a molecular weight of 323.39 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine is sourced from PubChem (CID 126838500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).