1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium

C21H29N2O3+ — CID 6975358

IUPAC1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium
SMILESCCOc1ccccc1N1CC[NH+](Cc2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C21H28N2O3/c1-4-26-21-8-6-5-7-20(21)23-11-9-22(10-12-23)16-17-13-18(24-2)15-19(14-17)25-3/h5-8,13-15H,4,9-12,16H2,1-3H3/p+1
InChIKeyYLMLSFUXNQXJAH-UHFFFAOYSA-O
MW357.47 g/mol
LogP2.01
Rot. Bonds7

About 1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium

1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium (PubChem CID 6975358) has the molecular formula C21H29N2O3+ and a molecular weight of 357.47 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium
PubChem CID6975358
Molecular FormulaC21H29N2O3+
Molecular Weight357.47 g/mol
Exact Mass357.22
IUPAC Name1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium
SMILESCCOc1ccccc1N1CC[NH+](Cc2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C21H28N2O3/c1-4-26-21-8-6-5-7-20(21)23-11-9-22(10-12-23)16-17-13-18(24-2)15-19(14-17)25-3/h5-8,13-15H,4,9-12,16H2,1-3H3/p+1
InChIKeyYLMLSFUXNQXJAH-UHFFFAOYSA-O
XLogP2.01
TPSA35.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6940003
1-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylphenyl)piperazin-1-ium
CID 6938160
1-(2-ethoxyphenyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium
CID 7060487
1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6983091
1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
CID 6940677
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
1-(2-methoxyphenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 6940048
1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6968377
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
1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium
CID 6940058

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium (CID 6975358) is 1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium is CCOc1ccccc1N1CC[NH+](Cc2cc(OC)cc(OC)c2)CC1.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium?
The InChIKey is YLMLSFUXNQXJAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N2O3/c1-4-26-21-8-6-5-7-20(21)23-11-9-22(10-12-23)16-17-13-18(24-2)15-19(14-17)25-3/h5-8,13-15H,4,9-12,16H2,1-3H3/p+1.
What are the key properties of 1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium?
1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium has a molecular weight of 357.47 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium is sourced from PubChem (CID 6975358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).