3-(4-benzylpiperazin-1-yl)-4-methyloxadiazol-3-ium-5-amine

C14H20N5O+ — CID 54331916

IUPAC3-(4-benzylpiperazin-1-yl)-4-methyloxadiazol-3-ium-5-amine
SMILESCc1c(N)on[n+]1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H20N5O/c1-12-14(15)20-16-19(12)18-9-7-17(8-10-18)11-13-5-3-2-4-6-13/h2-6H,7-11,15H2,1H3/q+1
InChIKeySYXXCIOZGOZYAA-UHFFFAOYSA-N
MW274.35 g/mol
LogP0.31
Rot. Bonds3

About 3-(4-benzylpiperazin-1-yl)-4-methyloxadiazol-3-ium-5-amine

3-(4-benzylpiperazin-1-yl)-4-methyloxadiazol-3-ium-5-amine (PubChem CID 54331916) has the molecular formula C14H20N5O+ and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-4-methyloxadiazol-3-ium-5-amine.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-4-methyloxadiazol-3-ium-5-amine
PubChem CID54331916
Molecular FormulaC14H20N5O+
Molecular Weight274.35 g/mol
Exact Mass274.17
IUPAC Name3-(4-benzylpiperazin-1-yl)-4-methyloxadiazol-3-ium-5-amine
SMILESCc1c(N)on[n+]1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H20N5O/c1-12-14(15)20-16-19(12)18-9-7-17(8-10-18)11-13-5-3-2-4-6-13/h2-6H,7-11,15H2,1H3/q+1
InChIKeySYXXCIOZGOZYAA-UHFFFAOYSA-N
XLogP0.31
TPSA62.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
6-benzyl-4,5,7,8-tetrahydro-[1,2]oxazolo[3,4-d]azepin-3-amine
CID 83870732
2-(4-benzylpiperazin-1-yl)-5-methylpyrazine
CID 67976848
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
1-benzyl-4-sulfanylpiperazine;ethane
CID 171536201
1-benzylpyrrolidine;propane
CID 143692089
5-(4-benzylpiperazin-1-yl)-4-methylpyridin-2-amine
CID 83970332
4-(4-benzylpiperazin-1-yl)-5-methylpyrimidin-2-amine
CID 80756967
1-benzyl-4-tert-butylpiperazine
CID 3591937
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-4-methyloxadiazol-3-ium-5-amine?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-4-methyloxadiazol-3-ium-5-amine (CID 54331916) is 3-(4-benzylpiperazin-1-yl)-4-methyloxadiazol-3-ium-5-amine.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-4-methyloxadiazol-3-ium-5-amine?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-4-methyloxadiazol-3-ium-5-amine is Cc1c(N)on[n+]1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-4-methyloxadiazol-3-ium-5-amine?
The InChIKey is SYXXCIOZGOZYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N5O/c1-12-14(15)20-16-19(12)18-9-7-17(8-10-18)11-13-5-3-2-4-6-13/h2-6H,7-11,15H2,1H3/q+1.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-4-methyloxadiazol-3-ium-5-amine?
3-(4-benzylpiperazin-1-yl)-4-methyloxadiazol-3-ium-5-amine has a molecular weight of 274.35 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-4-methyloxadiazol-3-ium-5-amine is sourced from PubChem (CID 54331916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).