1-(imidazol-1-ylmethyl)-4-methyl-2-(2-nitrophenyl)piperazine

C15H19N5O2 — CID 123898501

IUPAC1-(imidazol-1-ylmethyl)-4-methyl-2-(2-nitrophenyl)piperazine
SMILESCN1CCN(Cn2ccnc2)C(c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H19N5O2/c1-17-8-9-19(12-18-7-6-16-11-18)15(10-17)13-4-2-3-5-14(13)20(21)22/h2-7,11,15H,8-10,12H2,1H3
InChIKeyLIDNRKMECRHKML-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.74
Rot. Bonds4

About 1-(imidazol-1-ylmethyl)-4-methyl-2-(2-nitrophenyl)piperazine

1-(imidazol-1-ylmethyl)-4-methyl-2-(2-nitrophenyl)piperazine (PubChem CID 123898501) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-(imidazol-1-ylmethyl)-4-methyl-2-(2-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(imidazol-1-ylmethyl)-4-methyl-2-(2-nitrophenyl)piperazine
PubChem CID123898501
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name1-(imidazol-1-ylmethyl)-4-methyl-2-(2-nitrophenyl)piperazine
SMILESCN1CCN(Cn2ccnc2)C(c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H19N5O2/c1-17-8-9-19(12-18-7-6-16-11-18)15(10-17)13-4-2-3-5-14(13)20(21)22/h2-7,11,15H,8-10,12H2,1H3
InChIKeyLIDNRKMECRHKML-UHFFFAOYSA-N
XLogP1.74
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.74
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

1-[2-(2-nitrophenyl)ethyl]imidazole
CID 63811296
(2R)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 1112616
4-(3-imidazol-1-ylpropyl)-3-methyl-5-(2-nitrophenyl)-1,2,4-triazole
CID 50898196
[4-methyl-1-[(2-nitrophenyl)methyl]piperazin-2-yl]methanamine
CID 80505308
5-ethoxycarbonyl-6-(imidazol-1-ylmethyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 139642123
4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 3124186
2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline
CID 62084776
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 1119711
4-(imidazol-1-ylmethyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 18713054
N-(1-imidazol-1-ylpropan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 47055628
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 6087492
N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline
CID 42956517

Frequently Asked Questions

What is the IUPAC name of 1-(imidazol-1-ylmethyl)-4-methyl-2-(2-nitrophenyl)piperazine?
The IUPAC name of 1-(imidazol-1-ylmethyl)-4-methyl-2-(2-nitrophenyl)piperazine (CID 123898501) is 1-(imidazol-1-ylmethyl)-4-methyl-2-(2-nitrophenyl)piperazine.
What is the SMILES notation for 1-(imidazol-1-ylmethyl)-4-methyl-2-(2-nitrophenyl)piperazine?
The canonical SMILES for 1-(imidazol-1-ylmethyl)-4-methyl-2-(2-nitrophenyl)piperazine is CN1CCN(Cn2ccnc2)C(c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(imidazol-1-ylmethyl)-4-methyl-2-(2-nitrophenyl)piperazine?
The InChIKey is LIDNRKMECRHKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-17-8-9-19(12-18-7-6-16-11-18)15(10-17)13-4-2-3-5-14(13)20(21)22/h2-7,11,15H,8-10,12H2,1H3.
What are the key properties of 1-(imidazol-1-ylmethyl)-4-methyl-2-(2-nitrophenyl)piperazine?
1-(imidazol-1-ylmethyl)-4-methyl-2-(2-nitrophenyl)piperazine has a molecular weight of 301.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(imidazol-1-ylmethyl)-4-methyl-2-(2-nitrophenyl)piperazine is sourced from PubChem (CID 123898501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).