1-(2-ethoxyphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine

C17H21N3O4 — CID 542591

IUPAC1-(2-ethoxyphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
SMILESCCOc1ccccc1N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C17H21N3O4/c1-2-23-16-6-4-3-5-15(16)19-11-9-18(10-12-19)13-14-7-8-17(24-14)20(21)22/h3-8H,2,9-13H2,1H3
InChIKeyPPCFLSGEYBBXEX-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.91
Rot. Bonds6

About 1-(2-ethoxyphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine

1-(2-ethoxyphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine (PubChem CID 542591) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
PubChem CID542591
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-(2-ethoxyphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
SMILESCCOc1ccccc1N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C17H21N3O4/c1-2-23-16-6-4-3-5-15(16)19-11-9-18(10-12-19)13-14-7-8-17(24-14)20(21)22/h3-8H,2,9-13H2,1H3
InChIKeyPPCFLSGEYBBXEX-UHFFFAOYSA-N
XLogP2.91
TPSA71.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-morpholinophenyl)-5-nitrofuran-2-carboxamide
CID 2996093
1-(2-Furoyl)-4-(2-methoxyphenyl)piperazine
CID 595810
1-(4-Fluorophenyl)-4-[(5-nitro-2-furyl)methyl]piperazine
CID 754118
N-(4-morpholin-4-ylphenyl)-5-nitrofuran-2-carboxamide
CID 774021
1-[(5-Nitro-2-furyl)methyl]-4-phenylpiperazine
CID 791226
N-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 953649
1-(2,3-Dimethylphenyl)-4-[(5-nitro-2-furyl)methyl]piperazine
CID 1377281
N-(2-methoxyphenyl)-5-nitrofuran-2-carboxamide
CID 694009
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 3161426
1-(4-Chlorophenyl)-4-[(5-nitro-2-furyl)methyl]piperazine
CID 754268
5-Nitro-furan-2-carboxylic acid (4-piperidin-1-yl-phenyl)-amide
CID 774956
1-(2-Methylphenyl)-4-[(5-nitro-2-furyl)methyl]piperazine
CID 785711

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
The IUPAC name of 1-(2-ethoxyphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine (CID 542591) is 1-(2-ethoxyphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine.
What is the SMILES notation for 1-(2-ethoxyphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
The canonical SMILES for 1-(2-ethoxyphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine is CCOc1ccccc1N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1.
What is the InChIKey of 1-(2-ethoxyphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
The InChIKey is PPCFLSGEYBBXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-2-23-16-6-4-3-5-15(16)19-11-9-18(10-12-19)13-14-7-8-17(24-14)20(21)22/h3-8H,2,9-13H2,1H3.
What are the key properties of 1-(2-ethoxyphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
1-(2-ethoxyphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine has a molecular weight of 331.37 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine is sourced from PubChem (CID 542591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).