1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium

C21H29N2O2+ — CID 6944369

IUPAC1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium
SMILESCOc1ccc(N2CC[NH+](Cc3ccc(OC)c(C)c3C)CC2)cc1
InChIInChI=1S/C21H28N2O2/c1-16-17(2)21(25-4)10-5-18(16)15-22-11-13-23(14-12-22)19-6-8-20(24-3)9-7-19/h5-10H,11-15H2,1-4H3/p+1
InChIKeyRJXHZHNIFTZJLM-UHFFFAOYSA-O
MW341.48 g/mol
LogP2.23
Rot. Bonds5

About 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium

1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium (PubChem CID 6944369) has the molecular formula C21H29N2O2+ and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium
PubChem CID6944369
Molecular FormulaC21H29N2O2+
Molecular Weight341.48 g/mol
Exact Mass341.22
IUPAC Name1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium
SMILESCOc1ccc(N2CC[NH+](Cc3ccc(OC)c(C)c3C)CC2)cc1
InChIInChI=1S/C21H28N2O2/c1-16-17(2)21(25-4)10-5-18(16)15-22-11-13-23(14-12-22)19-6-8-20(24-3)9-7-19/h5-10H,11-15H2,1-4H3/p+1
InChIKeyRJXHZHNIFTZJLM-UHFFFAOYSA-O
XLogP2.23
TPSA26.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium
CID 6944337
1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1376801
5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 3394509
1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium
CID 7446384
4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2655455
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
CID 7042326
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7060345
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7106994
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980317
4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2,6-di(propan-2-yl)phenol
CID 7081647
1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983019
1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 7421351

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The IUPAC name of 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium (CID 6944369) is 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The canonical SMILES for 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium is COc1ccc(N2CC[NH+](Cc3ccc(OC)c(C)c3C)CC2)cc1.
What is the InChIKey of 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The InChIKey is RJXHZHNIFTZJLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N2O2/c1-16-17(2)21(25-4)10-5-18(16)15-22-11-13-23(14-12-22)19-6-8-20(24-3)9-7-19/h5-10H,11-15H2,1-4H3/p+1.
What are the key properties of 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium?
1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium has a molecular weight of 341.48 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium is sourced from PubChem (CID 6944369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).