1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium

C20H28N2O+2 — CID 6943042

IUPAC1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCC[NH+]1CC[NH+](Cc2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C20H26N2O/c1-2-21-12-14-22(15-13-21)16-18-8-10-20(11-9-18)23-17-19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3/p+2
InChIKeyJLTXVLMENAZLNM-UHFFFAOYSA-P
MW312.46 g/mol
LogP0.57
Rot. Bonds6

About 1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium

1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 6943042) has the molecular formula C20H28N2O+2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID6943042
Molecular FormulaC20H28N2O+2
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCC[NH+]1CC[NH+](Cc2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C20H26N2O/c1-2-21-12-14-22(15-13-21)16-18-8-10-20(11-9-18)23-17-19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3/p+2
InChIKeyJLTXVLMENAZLNM-UHFFFAOYSA-P
XLogP0.57
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethyl-4-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine-1,4-diium
CID 7484376
1-[(4-phenylmethoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium
CID 7047108
1-(benzylperoxymethyl)-4-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methoxy]benzene
CID 156694250
N-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7279485
1-[4-(4-benzylphenoxy)butyl]-4-ethylpiperazine-1,4-diium
CID 7479408
(4-methylpiperidin-1-yl)-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
CID 6963042
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
N-(1-ethylpiperidin-1-ium-4-yl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 9091140
benzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
CID 4124603
ethene;1-ethoxy-4-phenylmethoxybenzene
CID 174705965
1-[(4-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 4745692
1-phenylmethoxy-4-propoxybenzene
CID 10728874

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium (CID 6943042) is 1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium is CC[NH+]1CC[NH+](Cc2ccc(OCc3ccccc3)cc2)CC1.
What is the InChIKey of 1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is JLTXVLMENAZLNM-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H26N2O/c1-2-21-12-14-22(15-13-21)16-18-8-10-20(11-9-18)23-17-19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3/p+2.
What are the key properties of 1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium?
1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 312.46 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6943042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).