2-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxyphenol

C20H27N2O2+ — CID 7440971

IUPAC2-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cccc(C[NH+]2CCN(c3cc(C)ccc3C)CC2)c1O
InChIInChI=1S/C20H26N2O2/c1-15-7-8-16(2)18(13-15)22-11-9-21(10-12-22)14-17-5-4-6-19(24-3)20(17)23/h4-8,13,23H,9-12,14H2,1-3H3/p+1
InChIKeyGNYVCOXHVBTUDK-UHFFFAOYSA-O
MW327.45 g/mol
LogP1.92
Rot. Bonds4

About 2-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxyphenol

2-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxyphenol (PubChem CID 7440971) has the molecular formula C20H27N2O2+ and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxyphenol
PubChem CID7440971
Molecular FormulaC20H27N2O2+
Molecular Weight327.45 g/mol
Exact Mass327.21
IUPAC Name2-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cccc(C[NH+]2CCN(c3cc(C)ccc3C)CC2)c1O
InChIInChI=1S/C20H26N2O2/c1-15-7-8-16(2)18(13-15)22-11-9-21(10-12-22)14-17-5-4-6-19(24-3)20(17)23/h4-8,13,23H,9-12,14H2,1-3H3/p+1
InChIKeyGNYVCOXHVBTUDK-UHFFFAOYSA-O
XLogP1.92
TPSA37.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyphenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 6940048
1-(2,5-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7441235
1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983046
2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 2244823
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
1-(2-methoxyphenyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium
CID 6928637
2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42185128
4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
CID 42234290
1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983019
1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
CID 7440851
1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
CID 2024768

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxyphenol (CID 7440971) is 2-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxyphenol is COc1cccc(C[NH+]2CCN(c3cc(C)ccc3C)CC2)c1O.
What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxyphenol?
The InChIKey is GNYVCOXHVBTUDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O2/c1-15-7-8-16(2)18(13-15)22-11-9-21(10-12-22)14-17-5-4-6-19(24-3)20(17)23/h4-8,13,23H,9-12,14H2,1-3H3/p+1.
What are the key properties of 2-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxyphenol?
2-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxyphenol has a molecular weight of 327.45 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxyphenol is sourced from PubChem (CID 7440971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).