1-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)-4-[4-(3-methylphenyl)phenyl]piperazine

C29H31N5O2 — CID 71492394

IUPAC1-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)-4-[4-(3-methylphenyl)phenyl]piperazine
SMILESCCc1nc([N+](=O)[O-])c(N2CCN(c3ccc(-c4cccc(C)c4)cc3)CC2)n1Cc1ccccc1
InChIInChI=1S/C29H31N5O2/c1-3-27-30-28(34(35)36)29(33(27)21-23-9-5-4-6-10-23)32-18-16-31(17-19-32)26-14-12-24(13-15-26)25-11-7-8-22(2)20-25/h4-15,20H,3,16-19,21H2,1-2H3
InChIKeyYMMFLGGCYJTHRK-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.70
Rot. Bonds7

About 1-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)-4-[4-(3-methylphenyl)phenyl]piperazine

1-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)-4-[4-(3-methylphenyl)phenyl]piperazine (PubChem CID 71492394) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)-4-[4-(3-methylphenyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)-4-[4-(3-methylphenyl)phenyl]piperazine
PubChem CID71492394
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name1-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)-4-[4-(3-methylphenyl)phenyl]piperazine
SMILESCCc1nc([N+](=O)[O-])c(N2CCN(c3ccc(-c4cccc(C)c4)cc3)CC2)n1Cc1ccccc1
InChIInChI=1S/C29H31N5O2/c1-3-27-30-28(34(35)36)29(33(27)21-23-9-5-4-6-10-23)32-18-16-31(17-19-32)26-14-12-24(13-15-26)25-11-7-8-22(2)20-25/h4-15,20H,3,16-19,21H2,1-2H3
InChIKeyYMMFLGGCYJTHRK-UHFFFAOYSA-N
XLogP5.70
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.70
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-ethyl-5-nitroimidazol-4-yl)-4-[4-(3-methylphenyl)phenyl]piperazine?
The IUPAC name of 1-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)-4-[4-(3-methylphenyl)phenyl]piperazine (CID 71492394) is 1-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)-4-[4-(3-methylphenyl)phenyl]piperazine.
What is the SMILES notation for 1-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)-4-[4-(3-methylphenyl)phenyl]piperazine?
The canonical SMILES for 1-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)-4-[4-(3-methylphenyl)phenyl]piperazine is CCc1nc([N+](=O)[O-])c(N2CCN(c3ccc(-c4cccc(C)c4)cc3)CC2)n1Cc1ccccc1.
What is the InChIKey of 1-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)-4-[4-(3-methylphenyl)phenyl]piperazine?
The InChIKey is YMMFLGGCYJTHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-3-27-30-28(34(35)36)29(33(27)21-23-9-5-4-6-10-23)32-18-16-31(17-19-32)26-14-12-24(13-15-26)25-11-7-8-22(2)20-25/h4-15,20H,3,16-19,21H2,1-2H3.
What are the key properties of 1-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)-4-[4-(3-methylphenyl)phenyl]piperazine?
1-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)-4-[4-(3-methylphenyl)phenyl]piperazine has a molecular weight of 481.60 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)-4-[4-(3-methylphenyl)phenyl]piperazine is sourced from PubChem (CID 71492394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).