1-benzhydryl-4-(2-phenoxyethyl)piperazine-1,4-diium

C25H30N2O+2 — CID 7381343

IUPAC1-benzhydryl-4-(2-phenoxyethyl)piperazine-1,4-diium
SMILESc1ccc(OCC[NH+]2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N2O/c1-4-10-22(11-5-1)25(23-12-6-2-7-13-23)27-18-16-26(17-19-27)20-21-28-24-14-8-3-9-15-24/h1-15,25H,16-21H2/p+2
InChIKeyQJXHHRVPXGGQDG-UHFFFAOYSA-P
MW374.53 g/mol
LogP1.64
Rot. Bonds7

About 1-benzhydryl-4-(2-phenoxyethyl)piperazine-1,4-diium

1-benzhydryl-4-(2-phenoxyethyl)piperazine-1,4-diium (PubChem CID 7381343) has the molecular formula C25H30N2O+2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-benzhydryl-4-(2-phenoxyethyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzhydryl-4-(2-phenoxyethyl)piperazine-1,4-diium
PubChem CID7381343
Molecular FormulaC25H30N2O+2
Molecular Weight374.53 g/mol
Exact Mass374.23
IUPAC Name1-benzhydryl-4-(2-phenoxyethyl)piperazine-1,4-diium
SMILESc1ccc(OCC[NH+]2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N2O/c1-4-10-22(11-5-1)25(23-12-6-2-7-13-23)27-18-16-26(17-19-27)20-21-28-24-14-8-3-9-15-24/h1-15,25H,16-21H2/p+2
InChIKeyQJXHHRVPXGGQDG-UHFFFAOYSA-P
XLogP1.64
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]ethyl]isoindole-1,3-dione
CID 9259670
1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium
CID 2324328
1-ethyl-4-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine-1,4-diium
CID 7484376
1-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one
CID 8549926
1-ethyl-4-[2-(3-phenoxyphenoxy)ethyl]piperazine-1,4-diium
CID 7484402
(2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9259548
1-ethyl-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
CID 7479474
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259647
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9260199
(2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2214288
(1S)-2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(4-chlorophenyl)ethanol
CID 7036635
4-[2-(4-benzylphenoxy)ethyl]morpholin-4-ium
CID 7380149

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-(2-phenoxyethyl)piperazine-1,4-diium?
The IUPAC name of 1-benzhydryl-4-(2-phenoxyethyl)piperazine-1,4-diium (CID 7381343) is 1-benzhydryl-4-(2-phenoxyethyl)piperazine-1,4-diium.
What is the SMILES notation for 1-benzhydryl-4-(2-phenoxyethyl)piperazine-1,4-diium?
The canonical SMILES for 1-benzhydryl-4-(2-phenoxyethyl)piperazine-1,4-diium is c1ccc(OCC[NH+]2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzhydryl-4-(2-phenoxyethyl)piperazine-1,4-diium?
The InChIKey is QJXHHRVPXGGQDG-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H28N2O/c1-4-10-22(11-5-1)25(23-12-6-2-7-13-23)27-18-16-26(17-19-27)20-21-28-24-14-8-3-9-15-24/h1-15,25H,16-21H2/p+2.
What are the key properties of 1-benzhydryl-4-(2-phenoxyethyl)piperazine-1,4-diium?
1-benzhydryl-4-(2-phenoxyethyl)piperazine-1,4-diium has a molecular weight of 374.53 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-(2-phenoxyethyl)piperazine-1,4-diium is sourced from PubChem (CID 7381343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).