1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-methylpiperazine

C16H21N5O2 — CID 2836220

IUPAC1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-methylpiperazine
SMILESCc1nc([N+](=O)[O-])c(N2CCN(C)CC2)n1Cc1ccccc1
InChIInChI=1S/C16H21N5O2/c1-13-17-15(21(22)23)16(19-10-8-18(2)9-11-19)20(13)12-14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3
InChIKeyZYMGZPLQRLNOFM-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.90
Rot. Bonds4

About 1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-methylpiperazine

1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-methylpiperazine (PubChem CID 2836220) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-methylpiperazine
PubChem CID2836220
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-methylpiperazine
SMILESCc1nc([N+](=O)[O-])c(N2CCN(C)CC2)n1Cc1ccccc1
InChIInChI=1S/C16H21N5O2/c1-13-17-15(21(22)23)16(19-10-8-18(2)9-11-19)20(13)12-14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3
InChIKeyZYMGZPLQRLNOFM-UHFFFAOYSA-N
XLogP1.90
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-methylpiperazine?
The IUPAC name of 1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-methylpiperazine (CID 2836220) is 1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-methylpiperazine?
The canonical SMILES for 1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-methylpiperazine is Cc1nc([N+](=O)[O-])c(N2CCN(C)CC2)n1Cc1ccccc1.
What is the InChIKey of 1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-methylpiperazine?
The InChIKey is ZYMGZPLQRLNOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-13-17-15(21(22)23)16(19-10-8-18(2)9-11-19)20(13)12-14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3.
What are the key properties of 1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-methylpiperazine?
1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-methylpiperazine has a molecular weight of 315.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-methylpiperazine is sourced from PubChem (CID 2836220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).