1-[(2-bromophenyl)methyl]-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine-1,4-diium

C21H29BrN2O2+2 — CID 6982173

IUPAC1-[(2-bromophenyl)methyl]-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine-1,4-diium
SMILESCCOc1cc(C[NH+]2CC[NH+](Cc3ccccc3Br)CC2)ccc1OC
InChIInChI=1S/C21H27BrN2O2/c1-3-26-21-14-17(8-9-20(21)25-2)15-23-10-12-24(13-11-23)16-18-6-4-5-7-19(18)22/h4-9,14H,3,10-13,15-16H2,1-2H3/p+2
InChIKeyTVMLGKALUOBKGO-UHFFFAOYSA-P
MW421.38 g/mol
LogP1.34
Rot. Bonds7

About 1-[(2-bromophenyl)methyl]-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine-1,4-diium

1-[(2-bromophenyl)methyl]-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 6982173) has the molecular formula C21H29BrN2O2+2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID6982173
Molecular FormulaC21H29BrN2O2+2
Molecular Weight421.38 g/mol
Exact Mass420.14
IUPAC Name1-[(2-bromophenyl)methyl]-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine-1,4-diium
SMILESCCOc1cc(C[NH+]2CC[NH+](Cc3ccccc3Br)CC2)ccc1OC
InChIInChI=1S/C21H27BrN2O2/c1-3-26-21-14-17(8-9-20(21)25-2)15-23-10-12-24(13-11-23)16-18-6-4-5-7-19(18)22/h4-9,14H,3,10-13,15-16H2,1-2H3/p+2
InChIKeyTVMLGKALUOBKGO-UHFFFAOYSA-P
XLogP1.34
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 4752528
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(pyridin-1-ium-3-ylmethyl)piperazine-1,4-diium
CID 4741430
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 4755157
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 8721026
2-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6944213
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127804
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334786
4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-ethoxybenzene
CID 43324658
1-[(2-bromophenyl)methoxy]-4-(chloromethyl)-2-ethoxybenzene
CID 28555321
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6940003
1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
CID 6939901

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2-bromophenyl)methyl]-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine-1,4-diium (CID 6982173) is 1-[(2-bromophenyl)methyl]-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine-1,4-diium is CCOc1cc(C[NH+]2CC[NH+](Cc3ccccc3Br)CC2)ccc1OC.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is TVMLGKALUOBKGO-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H27BrN2O2/c1-3-26-21-14-17(8-9-20(21)25-2)15-23-10-12-24(13-11-23)16-18-6-4-5-7-19(18)22/h4-9,14H,3,10-13,15-16H2,1-2H3/p+2.
What are the key properties of 1-[(2-bromophenyl)methyl]-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine-1,4-diium?
1-[(2-bromophenyl)methyl]-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 421.38 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6982173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).