1-(2-ethoxyphenyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium

C21H27N2O4+ — CID 7060487

IUPAC1-(2-ethoxyphenyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium
SMILESCCOc1ccccc1N1CC[NH+](Cc2cc(OC)c3c(c2)OCO3)CC1
InChIInChI=1S/C21H26N2O4/c1-3-25-18-7-5-4-6-17(18)23-10-8-22(9-11-23)14-16-12-19(24-2)21-20(13-16)26-15-27-21/h4-7,12-13H,3,8-11,14-15H2,1-2H3/p+1
InChIKeyYAOXZYQLSKAMBO-UHFFFAOYSA-O
MW371.46 g/mol
LogP1.73
Rot. Bonds6

About 1-(2-ethoxyphenyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium

1-(2-ethoxyphenyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium (PubChem CID 7060487) has the molecular formula C21H27N2O4+ and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium
PubChem CID7060487
Molecular FormulaC21H27N2O4+
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name1-(2-ethoxyphenyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium
SMILESCCOc1ccccc1N1CC[NH+](Cc2cc(OC)c3c(c2)OCO3)CC1
InChIInChI=1S/C21H26N2O4/c1-3-25-18-7-5-4-6-17(18)23-10-8-22(9-11-23)14-16-12-19(24-2)21-20(13-16)26-15-27-21/h4-7,12-13H,3,8-11,14-15H2,1-2H3/p+1
InChIKeyYAOXZYQLSKAMBO-UHFFFAOYSA-O
XLogP1.73
TPSA44.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-ethoxyphenyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium with MolForge

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Related Compounds

1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium
CID 6975358
1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6940003
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6983091
1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
1-[4-ethoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]ethanone
CID 8686949
N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2161884
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7389520
N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline
CID 7440843
1-(2-methoxyphenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 6940048
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7441857
1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6968377

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium?
The IUPAC name of 1-(2-ethoxyphenyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium (CID 7060487) is 1-(2-ethoxyphenyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2-ethoxyphenyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(2-ethoxyphenyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium is CCOc1ccccc1N1CC[NH+](Cc2cc(OC)c3c(c2)OCO3)CC1.
What is the InChIKey of 1-(2-ethoxyphenyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium?
The InChIKey is YAOXZYQLSKAMBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O4/c1-3-25-18-7-5-4-6-17(18)23-10-8-22(9-11-23)14-16-12-19(24-2)21-20(13-16)26-15-27-21/h4-7,12-13H,3,8-11,14-15H2,1-2H3/p+1.
What are the key properties of 1-(2-ethoxyphenyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium?
1-(2-ethoxyphenyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium has a molecular weight of 371.46 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium is sourced from PubChem (CID 7060487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).