1-benzhydryl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine

C21H23N5O2 — CID 2811039

IUPAC1-benzhydryl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
SMILESCn1cnc([N+](=O)[O-])c1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H23N5O2/c1-23-16-22-20(26(27)28)21(23)25-14-12-24(13-15-25)19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19H,12-15H2,1H3
InChIKeyVIBCTSRTAAHZQU-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.24
Rot. Bonds5

About 1-benzhydryl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine

1-benzhydryl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine (PubChem CID 2811039) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-benzhydryl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine.

Molecular Properties

Compound Name1-benzhydryl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
PubChem CID2811039
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-benzhydryl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
SMILESCn1cnc([N+](=O)[O-])c1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H23N5O2/c1-23-16-22-20(26(27)28)21(23)25-14-12-24(13-15-25)19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19H,12-15H2,1H3
InChIKeyVIBCTSRTAAHZQU-UHFFFAOYSA-N
XLogP3.24
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.24
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-benzhydryl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine?
The IUPAC name of 1-benzhydryl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine (CID 2811039) is 1-benzhydryl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine.
What is the SMILES notation for 1-benzhydryl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine?
The canonical SMILES for 1-benzhydryl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine is Cn1cnc([N+](=O)[O-])c1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-benzhydryl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine?
The InChIKey is VIBCTSRTAAHZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-23-16-22-20(26(27)28)21(23)25-14-12-24(13-15-25)19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19H,12-15H2,1H3.
What are the key properties of 1-benzhydryl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine?
1-benzhydryl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine has a molecular weight of 377.45 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine is sourced from PubChem (CID 2811039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).