2,5-diethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine

C12H21N5O2 — CID 64979048

IUPAC2,5-diethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine
SMILESCCC1CN(c2c([N+](=O)[O-])ncn2C)C(CC)CN1
InChIInChI=1S/C12H21N5O2/c1-4-9-7-16(10(5-2)6-13-9)12-11(17(18)19)14-8-15(12)3/h8-10,13H,4-7H2,1-3H3
InChIKeyWYZBTRHOCQYZAO-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.30
Rot. Bonds4

About 2,5-diethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine

2,5-diethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine (PubChem CID 64979048) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2,5-diethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine.

Molecular Properties

Compound Name2,5-diethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine
PubChem CID64979048
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name2,5-diethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine
SMILESCCC1CN(c2c([N+](=O)[O-])ncn2C)C(CC)CN1
InChIInChI=1S/C12H21N5O2/c1-4-9-7-16(10(5-2)6-13-9)12-11(17(18)19)14-8-15(12)3/h8-10,13H,4-7H2,1-3H3
InChIKeyWYZBTRHOCQYZAO-UHFFFAOYSA-N
XLogP1.30
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.30
H-Bond Donors ≤ 51
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'}

Analyze 2,5-diethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine?
The IUPAC name of 2,5-diethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine (CID 64979048) is 2,5-diethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine.
What is the SMILES notation for 2,5-diethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine?
The canonical SMILES for 2,5-diethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine is CCC1CN(c2c([N+](=O)[O-])ncn2C)C(CC)CN1.
What is the InChIKey of 2,5-diethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine?
The InChIKey is WYZBTRHOCQYZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-4-9-7-16(10(5-2)6-13-9)12-11(17(18)19)14-8-15(12)3/h8-10,13H,4-7H2,1-3H3.
What are the key properties of 2,5-diethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine?
2,5-diethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine has a molecular weight of 267.33 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine is sourced from PubChem (CID 64979048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).