2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole

C22H28N4O3+2 — CID 8721170

IUPAC2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3nnc(-c4ccccc4)o3)CC2)cc1OC
InChIInChI=1S/C22H26N4O3/c1-27-19-9-8-17(14-20(19)28-2)15-25-10-12-26(13-11-25)16-21-23-24-22(29-21)18-6-4-3-5-7-18/h3-9,14H,10-13,15-16H2,1-2H3/p+2
InChIKeyJFTVOIZXEMJRIC-UHFFFAOYSA-P
MW396.49 g/mol
LogP0.24
Rot. Bonds7

About 2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole

2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 8721170) has the molecular formula C22H28N4O3+2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID8721170
Molecular FormulaC22H28N4O3+2
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3nnc(-c4ccccc4)o3)CC2)cc1OC
InChIInChI=1S/C22H26N4O3/c1-27-19-9-8-17(14-20(19)28-2)15-25-10-12-26(13-11-25)16-21-23-24-22(29-21)18-6-4-3-5-7-18/h3-9,14H,10-13,15-16H2,1-2H3/p+2
InChIKeyJFTVOIZXEMJRIC-UHFFFAOYSA-P
XLogP0.24
TPSA66.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7463592
2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 9258221
3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870590
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
CID 6939901
1-(4-methoxy-3-methylphenyl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 60589437
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide
CID 55684452
2-(3,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656547
2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870594
ethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7273564
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol
CID 6944123
2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8997340

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole (CID 8721170) is 2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole is COc1ccc(C[NH+]2CC[NH+](Cc3nnc(-c4ccccc4)o3)CC2)cc1OC.
What is the InChIKey of 2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is JFTVOIZXEMJRIC-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H26N4O3/c1-27-19-9-8-17(14-20(19)28-2)15-25-10-12-26(13-11-25)16-21-23-24-22(29-21)18-6-4-3-5-7-18/h3-9,14H,10-13,15-16H2,1-2H3/p+2.
What are the key properties of 2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 396.49 g/mol, XLogP of 0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 8721170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).