2-methoxy-5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol

C21H28N2O2+2 — CID 7439541

IUPAC2-methoxy-5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol
SMILESCOc1ccc(C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)cc1O
InChIInChI=1S/C21H26N2O2/c1-25-21-10-9-19(16-20(21)24)17-23-14-12-22(13-15-23)11-5-8-18-6-3-2-4-7-18/h2-10,16,24H,11-15,17H2,1H3/p+2/b8-5+
InChIKeySYDFLETZUYZDKU-VMPITWQZSA-P
MW340.47 g/mol
LogP0.40
Rot. Bonds6

About 2-methoxy-5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol

2-methoxy-5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol (PubChem CID 7439541) has the molecular formula C21H28N2O2+2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-methoxy-5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol
PubChem CID7439541
Molecular FormulaC21H28N2O2+2
Molecular Weight340.47 g/mol
Exact Mass340.21
IUPAC Name2-methoxy-5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol
SMILESCOc1ccc(C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)cc1O
InChIInChI=1S/C21H26N2O2/c1-25-21-10-9-19(16-20(21)24)17-23-14-12-22(13-15-23)11-5-8-18-6-3-2-4-7-18/h2-10,16,24H,11-15,17H2,1H3/p+2/b8-5+
InChIKeySYDFLETZUYZDKU-VMPITWQZSA-P
XLogP0.40
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-methoxy-5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol with MolForge

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium
CID 7047463
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol
CID 6944123
1-[(4-phenylmethoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium
CID 7047108
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 9459710
2-methoxy-5-[(Z)-2-phenylethenyl]phenol
CID 6473980
1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
CID 6939901
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 9462479
ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7439633
4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 8831411
N-methyl-N-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544773
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol
CID 6961942
N-(3,4-diethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544440

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol?
The IUPAC name of 2-methoxy-5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol (CID 7439541) is 2-methoxy-5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol.
What is the SMILES notation for 2-methoxy-5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol?
The canonical SMILES for 2-methoxy-5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol is COc1ccc(C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)cc1O.
What is the InChIKey of 2-methoxy-5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol?
The InChIKey is SYDFLETZUYZDKU-VMPITWQZSA-P. The full InChI is InChI=1S/C21H26N2O2/c1-25-21-10-9-19(16-20(21)24)17-23-14-12-22(13-15-23)11-5-8-18-6-3-2-4-7-18/h2-10,16,24H,11-15,17H2,1H3/p+2/b8-5+.
What are the key properties of 2-methoxy-5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol?
2-methoxy-5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol has a molecular weight of 340.47 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol is sourced from PubChem (CID 7439541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).