4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol

C20H25BrN2O3 — CID 1131780

IUPAC4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(CN2CCN(Cc3ccccc3Br)CC2)cc(OC)c1O
InChIInChI=1S/C20H25BrN2O3/c1-25-18-11-15(12-19(26-2)20(18)24)13-22-7-9-23(10-8-22)14-16-5-3-4-6-17(16)21/h3-6,11-12,24H,7-10,13-14H2,1-2H3
InChIKeyCDARZOCGNSEQCX-UHFFFAOYSA-N
MW421.34 g/mol
LogP3.49
Rot. Bonds6

About 4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol

4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol (PubChem CID 1131780) has the molecular formula C20H25BrN2O3 and a molecular weight of 421.34 g/mol. Its IUPAC name is 4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol
PubChem CID1131780
Molecular FormulaC20H25BrN2O3
Molecular Weight421.34 g/mol
Exact Mass420.10
IUPAC Name4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(CN2CCN(Cc3ccccc3Br)CC2)cc(OC)c1O
InChIInChI=1S/C20H25BrN2O3/c1-25-18-11-15(12-19(26-2)20(18)24)13-22-7-9-23(10-8-22)14-16-5-3-4-6-17(16)21/h3-6,11-12,24H,7-10,13-14H2,1-2H3
InChIKeyCDARZOCGNSEQCX-UHFFFAOYSA-N
XLogP3.49
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol with MolForge

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Related Compounds

1-[(2-bromophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126311
2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 1067956
2,6-dimethoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 791376
4-(1,3-dihydroisoindol-2-ylmethyl)-2,6-dimethoxyphenol
CID 82958668
2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 90483640
1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine
CID 1375737
2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol
CID 2838540
2-bromo-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxyphenol
CID 1376813
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
2-[4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-3-methoxyphenyl]ethanol
CID 100706701
4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1371435
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1377032

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol (CID 1131780) is 4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol is COc1cc(CN2CCN(Cc3ccccc3Br)CC2)cc(OC)c1O.
What is the InChIKey of 4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol?
The InChIKey is CDARZOCGNSEQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3/c1-25-18-11-15(12-19(26-2)20(18)24)13-22-7-9-23(10-8-22)14-16-5-3-4-6-17(16)21/h3-6,11-12,24H,7-10,13-14H2,1-2H3.
What are the key properties of 4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol?
4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol has a molecular weight of 421.34 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 1131780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).