1-(3-bromo-4-imidazol-1-ylphenyl)-4-(oxetan-3-ylmethyl)piperazine

C17H21BrN4O — CID 122640186

IUPAC1-(3-bromo-4-imidazol-1-ylphenyl)-4-(oxetan-3-ylmethyl)piperazine
SMILESBrc1cc(N2CCN(CC3COC3)CC2)ccc1-n1ccnc1
InChIInChI=1S/C17H21BrN4O/c18-16-9-15(1-2-17(16)22-4-3-19-13-22)21-7-5-20(6-8-21)10-14-11-23-12-14/h1-4,9,13-14H,5-8,10-12H2
InChIKeyHKPYXOHWVVFEPQ-UHFFFAOYSA-N
MW377.29 g/mol
LogP2.40
Rot. Bonds4

About 1-(3-bromo-4-imidazol-1-ylphenyl)-4-(oxetan-3-ylmethyl)piperazine

1-(3-bromo-4-imidazol-1-ylphenyl)-4-(oxetan-3-ylmethyl)piperazine (PubChem CID 122640186) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is 1-(3-bromo-4-imidazol-1-ylphenyl)-4-(oxetan-3-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(3-bromo-4-imidazol-1-ylphenyl)-4-(oxetan-3-ylmethyl)piperazine
PubChem CID122640186
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name1-(3-bromo-4-imidazol-1-ylphenyl)-4-(oxetan-3-ylmethyl)piperazine
SMILESBrc1cc(N2CCN(CC3COC3)CC2)ccc1-n1ccnc1
InChIInChI=1S/C17H21BrN4O/c18-16-9-15(1-2-17(16)22-4-3-19-13-22)21-7-5-20(6-8-21)10-14-11-23-12-14/h1-4,9,13-14H,5-8,10-12H2
InChIKeyHKPYXOHWVVFEPQ-UHFFFAOYSA-N
XLogP2.40
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-imidazol-1-ylphenyl)-4-(oxetan-3-ylmethyl)piperazine?
The IUPAC name of 1-(3-bromo-4-imidazol-1-ylphenyl)-4-(oxetan-3-ylmethyl)piperazine (CID 122640186) is 1-(3-bromo-4-imidazol-1-ylphenyl)-4-(oxetan-3-ylmethyl)piperazine.
What is the SMILES notation for 1-(3-bromo-4-imidazol-1-ylphenyl)-4-(oxetan-3-ylmethyl)piperazine?
The canonical SMILES for 1-(3-bromo-4-imidazol-1-ylphenyl)-4-(oxetan-3-ylmethyl)piperazine is Brc1cc(N2CCN(CC3COC3)CC2)ccc1-n1ccnc1.
What is the InChIKey of 1-(3-bromo-4-imidazol-1-ylphenyl)-4-(oxetan-3-ylmethyl)piperazine?
The InChIKey is HKPYXOHWVVFEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O/c18-16-9-15(1-2-17(16)22-4-3-19-13-22)21-7-5-20(6-8-21)10-14-11-23-12-14/h1-4,9,13-14H,5-8,10-12H2.
What are the key properties of 1-(3-bromo-4-imidazol-1-ylphenyl)-4-(oxetan-3-ylmethyl)piperazine?
1-(3-bromo-4-imidazol-1-ylphenyl)-4-(oxetan-3-ylmethyl)piperazine has a molecular weight of 377.29 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-imidazol-1-ylphenyl)-4-(oxetan-3-ylmethyl)piperazine is sourced from PubChem (CID 122640186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).