1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium

C13H22N2O+2 — CID 7439611

IUPAC1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
SMILESCOc1cccc(C[NH+]2CC[NH+](C)CC2)c1
InChIInChI=1S/C13H20N2O/c1-14-6-8-15(9-7-14)11-12-4-3-5-13(10-12)16-2/h3-5,10H,6-9,11H2,1-2H3/p+2
InChIKeyVZRVGYGKOWCUPU-UHFFFAOYSA-P
MW222.33 g/mol
LogP-1.39
Rot. Bonds3

About 1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium

1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium (PubChem CID 7439611) has the molecular formula C13H22N2O+2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
PubChem CID7439611
Molecular FormulaC13H22N2O+2
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
SMILESCOc1cccc(C[NH+]2CC[NH+](C)CC2)c1
InChIInChI=1S/C13H20N2O/c1-14-6-8-15(9-7-14)11-12-4-3-5-13(10-12)16-2/h3-5,10H,6-9,11H2,1-2H3/p+2
InChIKeyVZRVGYGKOWCUPU-UHFFFAOYSA-P
XLogP-1.39
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium
CID 4743047
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6945654
1-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 2162791
1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 6939415
benzyl-ethyl-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]azanium
CID 4517287
1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4742984
1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium
CID 6939911
1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium
CID 7439200
N-benzyl-N-ethyl-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7279394
N-cyclopentyl-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6952865
1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8758193
1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4743388

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium (CID 7439611) is 1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium is COc1cccc(C[NH+]2CC[NH+](C)CC2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium?
The InChIKey is VZRVGYGKOWCUPU-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H20N2O/c1-14-6-8-15(9-7-14)11-12-4-3-5-13(10-12)16-2/h3-5,10H,6-9,11H2,1-2H3/p+2.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium?
1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium has a molecular weight of 222.33 g/mol, XLogP of -1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 7439611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).