2,4-dibromo-3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol

C18H19Br2ClN2O2 — CID 18403837

IUPAC2,4-dibromo-3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cc(Br)c(CN2CCN(c3ccccc3Cl)CC2)c(Br)c1O
InChIInChI=1S/C18H19Br2ClN2O2/c1-25-16-10-13(19)12(17(20)18(16)24)11-22-6-8-23(9-7-22)15-5-3-2-4-14(15)21/h2-5,10,24H,6-9,11H2,1H3
InChIKeyCHPAXXYGOGETDD-UHFFFAOYSA-N
MW490.62 g/mol
LogP4.90
Rot. Bonds4

About 2,4-dibromo-3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol

2,4-dibromo-3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol (PubChem CID 18403837) has the molecular formula C18H19Br2ClN2O2 and a molecular weight of 490.62 g/mol. Its IUPAC name is 2,4-dibromo-3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2,4-dibromo-3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol
PubChem CID18403837
Molecular FormulaC18H19Br2ClN2O2
Molecular Weight490.62 g/mol
Exact Mass487.95
IUPAC Name2,4-dibromo-3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cc(Br)c(CN2CCN(c3ccccc3Cl)CC2)c(Br)c1O
InChIInChI=1S/C18H19Br2ClN2O2/c1-25-16-10-13(19)12(17(20)18(16)24)11-22-6-8-23(9-7-22)15-5-3-2-4-14(15)21/h2-5,10,24H,6-9,11H2,1H3
InChIKeyCHPAXXYGOGETDD-UHFFFAOYSA-N
XLogP4.90
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid
CID 136550037
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 1375666
2-bromo-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxyphenol
CID 1376813
2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 1067956
4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1131780
1-(2,3-dichlorophenyl)-4-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]piperazine;hydrochloride
CID 141087087
2,6-dimethoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 791376
2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-4-methylphenol
CID 71944651
3,4-dibromo-6-methoxy-2-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol
CID 1278264
5-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]thiadiazole
CID 36839160
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]phenol
CID 8529069
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 46558741

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol?
The IUPAC name of 2,4-dibromo-3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol (CID 18403837) is 2,4-dibromo-3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol.
What is the SMILES notation for 2,4-dibromo-3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol?
The canonical SMILES for 2,4-dibromo-3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol is COc1cc(Br)c(CN2CCN(c3ccccc3Cl)CC2)c(Br)c1O.
What is the InChIKey of 2,4-dibromo-3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol?
The InChIKey is CHPAXXYGOGETDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br2ClN2O2/c1-25-16-10-13(19)12(17(20)18(16)24)11-22-6-8-23(9-7-22)15-5-3-2-4-14(15)21/h2-5,10,24H,6-9,11H2,1H3.
What are the key properties of 2,4-dibromo-3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol?
2,4-dibromo-3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol has a molecular weight of 490.62 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol is sourced from PubChem (CID 18403837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).