1-(2-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine

C17H23N5O3 — CID 90671186

IUPAC1-(2-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine
SMILESCOc1ccccc1N1CCN(CCn2c([N+](=O)[O-])cnc2C)CC1
InChIInChI=1S/C17H23N5O3/c1-14-18-13-17(22(23)24)21(14)12-9-19-7-10-20(11-8-19)15-5-3-4-6-16(15)25-2/h3-6,13H,7-12H2,1-2H3
InChIKeyDWPZOKQTVAZFPS-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.93
Rot. Bonds6

About 1-(2-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine

1-(2-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine (PubChem CID 90671186) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine
PubChem CID90671186
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name1-(2-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine
SMILESCOc1ccccc1N1CCN(CCn2c([N+](=O)[O-])cnc2C)CC1
InChIInChI=1S/C17H23N5O3/c1-14-18-13-17(22(23)24)21(14)12-9-19-7-10-20(11-8-19)15-5-3-4-6-16(15)25-2/h3-6,13H,7-12H2,1-2H3
InChIKeyDWPZOKQTVAZFPS-UHFFFAOYSA-N
XLogP1.93
TPSA76.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-[2-(4-Imidazol-1-yl-phenoxy)-ethyl]-morpholine
CID 44341256
1-(2-Methoxyphenyl)-4-(5-nitropyridin-2-yl)piperazine
CID 2848878
4-nitro-1-{4-(trifluoromethoxy)phenyl}-1H-imidazole
CID 52953342
6-(1H-imidazol-1-yl)-2-(3-(4-(2-methoxyphenyl)piperazin-1-yl)propyl)pyridazin-3(2H)-one
CID 10927333
6-Imidazol-1-yl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 11036286
6-Imidazol-1-yl-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]pyridazin-3-one
CID 11112914
6-(1H-imidazol-1-yl)-2-(5-(4-(2-methoxyphenyl)piperazin-1-yl)pentyl)pyridazin-3(2H)-one
CID 11133628
1-(2-Methoxyphenyl)-4-[4-(2-methylsulfanylimidazol-1-yl)butyl]piperazine
CID 11222149
6-Imidazol-1-yl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]pyridazin-3-one
CID 11825714
1-(4-methoxy-3-nitrobenzyl)-2-methyl-4-nitro-1H-imidazole
CID 1420827
1-(4-methoxy-3-nitrobenzyl)-4-nitro-1H-imidazole
CID 1424792
2-[4-(2-Methoxyphenyl)piperazin-1-yl]pyrazine
CID 2573790

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine?
The IUPAC name of 1-(2-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine (CID 90671186) is 1-(2-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine is COc1ccccc1N1CCN(CCn2c([N+](=O)[O-])cnc2C)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine?
The InChIKey is DWPZOKQTVAZFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-14-18-13-17(22(23)24)21(14)12-9-19-7-10-20(11-8-19)15-5-3-4-6-16(15)25-2/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 1-(2-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine?
1-(2-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine has a molecular weight of 345.40 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine is sourced from PubChem (CID 90671186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).