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

C17H23N5O3 — CID 90671190

IUPAC1-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine
SMILESCOc1ccc(N2CCN(CCn3c([N+](=O)[O-])cnc3C)CC2)cc1
InChIInChI=1S/C17H23N5O3/c1-14-18-13-17(22(23)24)21(14)12-9-19-7-10-20(11-8-19)15-3-5-16(25-2)6-4-15/h3-6,13H,7-12H2,1-2H3
InChIKeyDFHDJLNMDYKBPG-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.93
Rot. Bonds6

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

1-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine (PubChem CID 90671190) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine
PubChem CID90671190
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name1-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine
SMILESCOc1ccc(N2CCN(CCn3c([N+](=O)[O-])cnc3C)CC2)cc1
InChIInChI=1S/C17H23N5O3/c1-14-18-13-17(22(23)24)21(14)12-9-19-7-10-20(11-8-19)15-3-5-16(25-2)6-4-15/h3-6,13H,7-12H2,1-2H3
InChIKeyDFHDJLNMDYKBPG-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': 'anil_di_alk_C(246)', '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

1-(4-Methoxyphenyl)-1H-imidazole
CID 82328
1-(4-Butoxy-phenyl)-1H-imidazole
CID 11321889
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
N-(4-methoxyphenyl)-5-nitropyridin-2-amine
CID 2848906
N-(4-methoxyphenyl)-5-piperidin-1-yl-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
CID 757617
2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
CID 3633635
1-[(6s)-2-Nitro-6,7-dihydro-5h-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 476515
[6-(4-Imidazol-1-yl-phenoxy)-hexyl]-dimethyl-amine
CID 10108128
4-[2-(4-Imidazol-1-yl-phenoxy)-ethyl]-piperazine-1-carboxylic acid ethyl ester
CID 10154555
1-(4-Butoxy-phenyl)-2-methyl-1H-imidazole
CID 11148936

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine?
The IUPAC name of 1-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine (CID 90671190) is 1-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine is COc1ccc(N2CCN(CCn3c([N+](=O)[O-])cnc3C)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine?
The InChIKey is DFHDJLNMDYKBPG-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)15-3-5-16(25-2)6-4-15/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine?
1-(4-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-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine is sourced from PubChem (CID 90671190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).