2-bromo-6-methoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol

C21H25BrN2O2 — CID 1377383

IUPAC2-bromo-6-methoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol
SMILESCOc1cc(CN2CCN(C/C=C/c3ccccc3)CC2)cc(Br)c1O
InChIInChI=1S/C21H25BrN2O2/c1-26-20-15-18(14-19(22)21(20)25)16-24-12-10-23(11-13-24)9-5-8-17-6-3-2-4-7-17/h2-8,14-15,25H,9-13,16H2,1H3/b8-5+
InChIKeyGYBQRIHTMWXSBQ-VMPITWQZSA-N
MW417.35 g/mol
LogP3.99
Rot. Bonds6

About 2-bromo-6-methoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol

2-bromo-6-methoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol (PubChem CID 1377383) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-methoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol
PubChem CID1377383
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC Name2-bromo-6-methoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol
SMILESCOc1cc(CN2CCN(C/C=C/c3ccccc3)CC2)cc(Br)c1O
InChIInChI=1S/C21H25BrN2O2/c1-26-20-15-18(14-19(22)21(20)25)16-24-12-10-23(11-13-24)9-5-8-17-6-3-2-4-7-17/h2-8,14-15,25H,9-13,16H2,1H3/b8-5+
InChIKeyGYBQRIHTMWXSBQ-VMPITWQZSA-N
XLogP3.99
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol?
The IUPAC name of 2-bromo-6-methoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol (CID 1377383) is 2-bromo-6-methoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2-bromo-6-methoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol?
The canonical SMILES for 2-bromo-6-methoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol is COc1cc(CN2CCN(C/C=C/c3ccccc3)CC2)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-methoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol?
The InChIKey is GYBQRIHTMWXSBQ-VMPITWQZSA-N. The full InChI is InChI=1S/C21H25BrN2O2/c1-26-20-15-18(14-19(22)21(20)25)16-24-12-10-23(11-13-24)9-5-8-17-6-3-2-4-7-17/h2-8,14-15,25H,9-13,16H2,1H3/b8-5+.
What are the key properties of 2-bromo-6-methoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol?
2-bromo-6-methoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol has a molecular weight of 417.35 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 1377383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).