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

C17H21N3O3S — CID 754099

IUPAC1-(2-ethoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine
SMILESCCOc1ccccc1N1CCN(Cc2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C17H21N3O3S/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
InChIKeyGLARLIUIRCXMRT-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.38
Rot. Bonds6

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

1-(2-ethoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine (PubChem CID 754099) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine
PubChem CID754099
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-(2-ethoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine
SMILESCCOc1ccccc1N1CCN(Cc2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C17H21N3O3S/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
InChIKeyGLARLIUIRCXMRT-UHFFFAOYSA-N
XLogP3.38
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.38
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

CID 10836245
CID 10836245
CID 1520541
CID 1520541
CID 1376848
CID 1376848
CID 10688951
CID 10688951
CID 12134995
CID 12134995
CID 763703
CID 763703
CID 765057
CID 765057
CID 792460
CID 792460
CID 844383
CID 844383
CID 1091553
CID 1091553
CID 4245374
CID 4245374
CID 10496827
CID 10496827

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine?
The IUPAC name of 1-(2-ethoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine (CID 754099) is 1-(2-ethoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine.
What is the SMILES notation for 1-(2-ethoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine?
The canonical SMILES for 1-(2-ethoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine is CCOc1ccccc1N1CCN(Cc2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of 1-(2-ethoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine?
The InChIKey is GLARLIUIRCXMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/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-nitrothiophen-2-yl)methyl]piperazine?
1-(2-ethoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine has a molecular weight of 347.44 g/mol, XLogP of 3.38, 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-nitrothiophen-2-yl)methyl]piperazine is sourced from PubChem (CID 754099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).