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

C16H23BrN4O2 — CID 166247242

IUPAC[4-[(2-bromo-5-hydroxyphenyl)methyl]piperazin-1-yl]-piperazin-1-ylmethanone
SMILESO=C(N1CCNCC1)N1CCN(Cc2cc(O)ccc2Br)CC1
InChIInChI=1S/C16H23BrN4O2/c17-15-2-1-14(22)11-13(15)12-19-7-9-21(10-8-19)16(23)20-5-3-18-4-6-20/h1-2,11,18,22H,3-10,12H2
InChIKeyZXEPIUKBXWRZKD-UHFFFAOYSA-N
MW383.29 g/mol
LogP1.30
Rot. Bonds2

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

[4-[(2-bromo-5-hydroxyphenyl)methyl]piperazin-1-yl]-piperazin-1-ylmethanone (PubChem CID 166247242) has the molecular formula C16H23BrN4O2 and a molecular weight of 383.29 g/mol. Its IUPAC name is [4-[(2-bromo-5-hydroxyphenyl)methyl]piperazin-1-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(2-bromo-5-hydroxyphenyl)methyl]piperazin-1-yl]-piperazin-1-ylmethanone
PubChem CID166247242
Molecular FormulaC16H23BrN4O2
Molecular Weight383.29 g/mol
Exact Mass382.10
IUPAC Name[4-[(2-bromo-5-hydroxyphenyl)methyl]piperazin-1-yl]-piperazin-1-ylmethanone
SMILESO=C(N1CCNCC1)N1CCN(Cc2cc(O)ccc2Br)CC1
InChIInChI=1S/C16H23BrN4O2/c17-15-2-1-14(22)11-13(15)12-19-7-9-21(10-8-19)16(23)20-5-3-18-4-6-20/h1-2,11,18,22H,3-10,12H2
InChIKeyZXEPIUKBXWRZKD-UHFFFAOYSA-N
XLogP1.30
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol
CID 82979839
4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid
CID 141382896
2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol
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4-bromo-3-[(3,4-dimethylpiperazin-1-yl)methyl]phenol
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4-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol
CID 82957019
N-[4-hydroxy-2-(piperazin-1-ylmethyl)phenyl]formamide
CID 82510499
3-(piperazin-1-ylmethyl)-1H-indol-5-ol
CID 117174988
4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol
CID 61057832
2-(2-bromo-5-hydroxyphenyl)acetic acid
CID 57257821
4-bromo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)phenol
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1-[(2-bromo-4,5-dimethylphenyl)methyl]piperazine
CID 82553993

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromo-5-hydroxyphenyl)methyl]piperazin-1-yl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[(2-bromo-5-hydroxyphenyl)methyl]piperazin-1-yl]-piperazin-1-ylmethanone (CID 166247242) is [4-[(2-bromo-5-hydroxyphenyl)methyl]piperazin-1-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[(2-bromo-5-hydroxyphenyl)methyl]piperazin-1-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[(2-bromo-5-hydroxyphenyl)methyl]piperazin-1-yl]-piperazin-1-ylmethanone is O=C(N1CCNCC1)N1CCN(Cc2cc(O)ccc2Br)CC1.
What is the InChIKey of [4-[(2-bromo-5-hydroxyphenyl)methyl]piperazin-1-yl]-piperazin-1-ylmethanone?
The InChIKey is ZXEPIUKBXWRZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O2/c17-15-2-1-14(22)11-13(15)12-19-7-9-21(10-8-19)16(23)20-5-3-18-4-6-20/h1-2,11,18,22H,3-10,12H2.
What are the key properties of [4-[(2-bromo-5-hydroxyphenyl)methyl]piperazin-1-yl]-piperazin-1-ylmethanone?
[4-[(2-bromo-5-hydroxyphenyl)methyl]piperazin-1-yl]-piperazin-1-ylmethanone has a molecular weight of 383.29 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromo-5-hydroxyphenyl)methyl]piperazin-1-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 166247242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).