1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium

C21H29N2O3+ — CID 6983019

IUPAC1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
SMILESCOc1ccc(C[NH+]2CCN(c3ccccc3C)CC2)c(OC)c1OC
InChIInChI=1S/C21H28N2O3/c1-16-7-5-6-8-18(16)23-13-11-22(12-14-23)15-17-9-10-19(24-2)21(26-4)20(17)25-3/h5-10H,11-15H2,1-4H3/p+1
InChIKeyUIVDESHLVZLOCY-UHFFFAOYSA-O
MW357.47 g/mol
LogP1.93
Rot. Bonds6

About 1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium

1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium (PubChem CID 6983019) has the molecular formula C21H29N2O3+ and a molecular weight of 357.47 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
PubChem CID6983019
Molecular FormulaC21H29N2O3+
Molecular Weight357.47 g/mol
Exact Mass357.22
IUPAC Name1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
SMILESCOc1ccc(C[NH+]2CCN(c3ccccc3C)CC2)c(OC)c1OC
InChIInChI=1S/C21H28N2O3/c1-16-7-5-6-8-18(16)23-13-11-22(12-14-23)15-17-9-10-19(24-2)21(26-4)20(17)25-3/h5-10H,11-15H2,1-4H3/p+1
InChIKeyUIVDESHLVZLOCY-UHFFFAOYSA-O
XLogP1.93
TPSA35.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium
CID 6944337
1-(2-methoxyphenyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium
CID 6928637
3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9069724
1-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylphenyl)piperazin-1-ium
CID 6938160
1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983046
2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4755372
1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755120
4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium
CID 6939451
1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127804
1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334360
1-(2-methylphenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 6983170

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium (CID 6983019) is 1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium is COc1ccc(C[NH+]2CCN(c3ccccc3C)CC2)c(OC)c1OC.
What is the InChIKey of 1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium?
The InChIKey is UIVDESHLVZLOCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N2O3/c1-16-7-5-6-8-18(16)23-13-11-22(12-14-23)15-17-9-10-19(24-2)21(26-4)20(17)25-3/h5-10H,11-15H2,1-4H3/p+1.
What are the key properties of 1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium?
1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium has a molecular weight of 357.47 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 6983019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).