[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]-phenylmethanone

C18H19BrN2O2 — CID 1370865

IUPAC[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(Cc2cc(Br)ccc2O)CC1
InChIInChI=1S/C18H19BrN2O2/c19-16-6-7-17(22)15(12-16)13-20-8-10-21(11-9-20)18(23)14-4-2-1-3-5-14/h1-7,12,22H,8-11,13H2
InChIKeySUJJCNSTMBUBOP-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.11
Rot. Bonds3

About [4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]-phenylmethanone

[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]-phenylmethanone (PubChem CID 1370865) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is [4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]-phenylmethanone
PubChem CID1370865
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(Cc2cc(Br)ccc2O)CC1
InChIInChI=1S/C18H19BrN2O2/c19-16-6-7-17(22)15(12-16)13-20-8-10-21(11-9-20)18(23)14-4-2-1-3-5-14/h1-7,12,22H,8-11,13H2
InChIKeySUJJCNSTMBUBOP-UHFFFAOYSA-N
XLogP3.11
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]-phenylmethanone (CID 1370865) is [4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(Cc2cc(Br)ccc2O)CC1.
What is the InChIKey of [4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is SUJJCNSTMBUBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c19-16-6-7-17(22)15(12-16)13-20-8-10-21(11-9-20)18(23)14-4-2-1-3-5-14/h1-7,12,22H,8-11,13H2.
What are the key properties of [4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]-phenylmethanone?
[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 375.27 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 1370865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).