1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium

C19H26N2O+2 — CID 7439200

IUPAC1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium
SMILESCC[NH+]1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C19H24N2O/c1-2-20-11-13-21(14-12-20)16-17-7-6-10-19(15-17)22-18-8-4-3-5-9-18/h3-10,15H,2,11-14,16H2,1H3/p+2
InChIKeyXPEAQMFGWXPDJU-UHFFFAOYSA-P
MW298.43 g/mol
LogP0.78
Rot. Bonds5

About 1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium

1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 7439200) has the molecular formula C19H26N2O+2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID7439200
Molecular FormulaC19H26N2O+2
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium
SMILESCC[NH+]1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C19H24N2O/c1-2-20-11-13-21(14-12-20)16-17-7-6-10-19(15-17)22-18-8-4-3-5-9-18/h3-10,15H,2,11-14,16H2,1H3/p+2
InChIKeyXPEAQMFGWXPDJU-UHFFFAOYSA-P
XLogP0.78
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 7344717
1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 4741653
1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 7334172
1-ethyl-4-[2-(3-phenoxyphenoxy)ethyl]piperazine-1,4-diium
CID 7484402
(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium
CID 7445628
N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324338
1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
CID 6943042
1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
CID 7233673
1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7439611
(2S)-2-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium
CID 6983219
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
benzyl-ethyl-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]azanium
CID 4517287

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium (CID 7439200) is 1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium is CC[NH+]1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1.
What is the InChIKey of 1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is XPEAQMFGWXPDJU-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H24N2O/c1-2-20-11-13-21(14-12-20)16-17-7-6-10-19(15-17)22-18-8-4-3-5-9-18/h3-10,15H,2,11-14,16H2,1H3/p+2.
What are the key properties of 1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium?
1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 298.43 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 7439200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).