4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]phenol

C18H28BrN3O2 — CID 1329714

IUPAC4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]phenol
SMILESOCCN1CCN(C2CCN(Cc3cc(Br)ccc3O)CC2)CC1
InChIInChI=1S/C18H28BrN3O2/c19-16-1-2-18(24)15(13-16)14-21-5-3-17(4-6-21)22-9-7-20(8-10-22)11-12-23/h1-2,13,17,23-24H,3-12,14H2
InChIKeyZZBFQHZBZKUMCJ-UHFFFAOYSA-N
MW398.35 g/mol
LogP1.73
Rot. Bonds5

About 4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]phenol

4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]phenol (PubChem CID 1329714) has the molecular formula C18H28BrN3O2 and a molecular weight of 398.35 g/mol. Its IUPAC name is 4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]phenol
PubChem CID1329714
Molecular FormulaC18H28BrN3O2
Molecular Weight398.35 g/mol
Exact Mass397.14
IUPAC Name4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]phenol
SMILESOCCN1CCN(C2CCN(Cc3cc(Br)ccc3O)CC2)CC1
InChIInChI=1S/C18H28BrN3O2/c19-16-1-2-18(24)15(13-16)14-21-5-3-17(4-6-21)22-9-7-20(8-10-22)11-12-23/h1-2,13,17,23-24H,3-12,14H2
InChIKeyZZBFQHZBZKUMCJ-UHFFFAOYSA-N
XLogP1.73
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]phenol (CID 1329714) is 4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]phenol is OCCN1CCN(C2CCN(Cc3cc(Br)ccc3O)CC2)CC1.
What is the InChIKey of 4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]phenol?
The InChIKey is ZZBFQHZBZKUMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN3O2/c19-16-1-2-18(24)15(13-16)14-21-5-3-17(4-6-21)22-9-7-20(8-10-22)11-12-23/h1-2,13,17,23-24H,3-12,14H2.
What are the key properties of 4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]phenol?
4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]phenol has a molecular weight of 398.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 1329714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).