2-benzyl-1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]guanidine chloride

C21H26ClN5O — CID 126478494

IUPAC2-benzyl-1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]guanidine chloride
SMILESCC(Cc1ccccc1)[n+]1cc(N/C(=N/Cc2ccccc2)N(C)C)on1.[Cl-]
InChIInChI=1S/C21H26N5O.ClH/c1-17(14-18-10-6-4-7-11-18)26-16-20(27-24-26)23-21(25(2)3)22-15-19-12-8-5-9-13-19;/h4-13,16-17H,14-15H2,1-3H3,(H,22,23);1H/q+1;/p-1
InChIKeySJJSXGASTPNHLN-UHFFFAOYSA-M
MW399.93 g/mol
LogP0.30
Rot. Bonds6

About 2-benzyl-1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]guanidine chloride

2-benzyl-1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]guanidine chloride (PubChem CID 126478494) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]guanidine chloride.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]guanidine chloride
PubChem CID126478494
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Name2-benzyl-1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]guanidine chloride
SMILESCC(Cc1ccccc1)[n+]1cc(N/C(=N/Cc2ccccc2)N(C)C)on1.[Cl-]
InChIInChI=1S/C21H26N5O.ClH/c1-17(14-18-10-6-4-7-11-18)26-16-20(27-24-26)23-21(25(2)3)22-15-19-12-8-5-9-13-19;/h4-13,16-17H,14-15H2,1-3H3,(H,22,23);1H/q+1;/p-1
InChIKeySJJSXGASTPNHLN-UHFFFAOYSA-M
XLogP0.30
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(1,3,2-dioxaphospholan-2-yl)-3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-amine
CID 54124599
N-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate
CID 7130196
1-(3-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea bromide
CID 127262598
2-benzyl-1,1-dimethyl-3-[2-(1,3-thiazol-2-yl)propyl]guanidine
CID 110032778
N-(3-chlorophenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
CID 173258781
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide
CID 111757669
2-benzyl-1,1-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602407
N'-benzyl-N,N-dimethylethanimidamide
CID 525276
2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine
CID 111492828
2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine
CID 111806680
2-benzyl-1,1-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111802890

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]guanidine chloride?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]guanidine chloride (CID 126478494) is 2-benzyl-1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]guanidine chloride.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]guanidine chloride?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]guanidine chloride is CC(Cc1ccccc1)[n+]1cc(N/C(=N/Cc2ccccc2)N(C)C)on1.[Cl-].
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]guanidine chloride?
The InChIKey is SJJSXGASTPNHLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26N5O.ClH/c1-17(14-18-10-6-4-7-11-18)26-16-20(27-24-26)23-21(25(2)3)22-15-19-12-8-5-9-13-19;/h4-13,16-17H,14-15H2,1-3H3,(H,22,23);1H/q+1;/p-1.
What are the key properties of 2-benzyl-1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]guanidine chloride?
2-benzyl-1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]guanidine chloride has a molecular weight of 399.93 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]guanidine chloride is sourced from PubChem (CID 126478494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).