1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium

C21H29N2O2+ — CID 6940003

IUPAC1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
SMILESCCOc1ccccc1N1CC[NH+](Cc2ccc(OC)c(C)c2)CC1
InChIInChI=1S/C21H28N2O2/c1-4-25-21-8-6-5-7-19(21)23-13-11-22(12-14-23)16-18-9-10-20(24-3)17(2)15-18/h5-10,15H,4,11-14,16H2,1-3H3/p+1
InChIKeySZDPHVGUAPKJRH-UHFFFAOYSA-O
MW341.48 g/mol
LogP2.31
Rot. Bonds6

About 1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium

1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium (PubChem CID 6940003) has the molecular formula C21H29N2O2+ and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
PubChem CID6940003
Molecular FormulaC21H29N2O2+
Molecular Weight341.48 g/mol
Exact Mass341.22
IUPAC Name1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
SMILESCCOc1ccccc1N1CC[NH+](Cc2ccc(OC)c(C)c2)CC1
InChIInChI=1S/C21H28N2O2/c1-4-25-21-8-6-5-7-19(21)23-13-11-22(12-14-23)16-18-9-10-20(24-3)17(2)15-18/h5-10,15H,4,11-14,16H2,1-3H3/p+1
InChIKeySZDPHVGUAPKJRH-UHFFFAOYSA-O
XLogP2.31
TPSA26.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
1-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6936837
1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium
CID 6975358
1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6983091
1-(2-ethoxyphenyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium
CID 7060487
1-(2-methoxyphenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 6940048
1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
CID 6939901
1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6968377
1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6937389
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
1-[4-ethoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]ethanone
CID 8686949
N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline
CID 7440843

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium (CID 6940003) is 1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium is CCOc1ccccc1N1CC[NH+](Cc2ccc(OC)c(C)c2)CC1.
What is the InChIKey of 1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium?
The InChIKey is SZDPHVGUAPKJRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N2O2/c1-4-25-21-8-6-5-7-19(21)23-13-11-22(12-14-23)16-18-9-10-20(24-3)17(2)15-18/h5-10,15H,4,11-14,16H2,1-3H3/p+1.
What are the key properties of 1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium?
1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium has a molecular weight of 341.48 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 6940003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).