4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol

C19H26N2O2+2 — CID 6944123

IUPAC4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol
SMILESCOc1cc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)ccc1O
InChIInChI=1S/C19H24N2O2/c1-23-19-13-17(7-8-18(19)22)15-21-11-9-20(10-12-21)14-16-5-3-2-4-6-16/h2-8,13,22H,9-12,14-15H2,1H3/p+2
InChIKeyQDMDFODXNCYAFD-UHFFFAOYSA-P
MW314.43 g/mol
LogP-0.12
Rot. Bonds5

About 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol

4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol (PubChem CID 6944123) has the molecular formula C19H26N2O2+2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol
PubChem CID6944123
Molecular FormulaC19H26N2O2+2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol
SMILESCOc1cc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)ccc1O
InChIInChI=1S/C19H24N2O2/c1-23-19-13-17(7-8-18(19)22)15-21-11-9-20(10-12-21)14-16-5-3-2-4-6-16/h2-8,13,22H,9-12,14-15H2,1H3/p+2
InChIKeyQDMDFODXNCYAFD-UHFFFAOYSA-P
XLogP-0.12
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
CID 6939901
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol
CID 6961942
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334786
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135851572
4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol
CID 7028467
2-methoxy-5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol
CID 7439541
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4743388
4-[(N-benzylanilino)methyl]-2-methoxyphenol
CID 174576798
1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium
CID 7446384
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(pyridin-1-ium-3-ylmethyl)piperazine-1,4-diium
CID 4741430
(2S)-N-benzyl-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721182

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol?
The IUPAC name of 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol (CID 6944123) is 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol?
The canonical SMILES for 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol is COc1cc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)ccc1O.
What is the InChIKey of 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol?
The InChIKey is QDMDFODXNCYAFD-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H24N2O2/c1-23-19-13-17(7-8-18(19)22)15-21-11-9-20(10-12-21)14-16-5-3-2-4-6-16/h2-8,13,22H,9-12,14-15H2,1H3/p+2.
What are the key properties of 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol?
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol has a molecular weight of 314.43 g/mol, XLogP of -0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol is sourced from PubChem (CID 6944123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).