2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-phenylguanidine;hydroiodide

C17H22IN5O2 — CID 120974082

IUPAC2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-phenylguanidine;hydroiodide
SMILESI.N/C(=N\C[C@H]1CC[C@@H](c2nc(C3CC3)no2)O1)Nc1ccccc1
InChIInChI=1S/C17H21N5O2.HI/c18-17(20-12-4-2-1-3-5-12)19-10-13-8-9-14(23-13)16-21-15(22-24-16)11-6-7-11;/h1-5,11,13-14H,6-10H2,(H3,18,19,20);1H/t13-,14+;/m1./s1
InChIKeyKWSCNUNHKUWNCY-DFQHDRSWSA-N
MW455.30 g/mol
LogP3.21
Rot. Bonds5

About 2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-phenylguanidine;hydroiodide

2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-phenylguanidine;hydroiodide (PubChem CID 120974082) has the molecular formula C17H22IN5O2 and a molecular weight of 455.30 g/mol. Its IUPAC name is 2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-phenylguanidine;hydroiodide
PubChem CID120974082
Molecular FormulaC17H22IN5O2
Molecular Weight455.30 g/mol
Exact Mass455.08
IUPAC Name2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-phenylguanidine;hydroiodide
SMILESI.N/C(=N\C[C@H]1CC[C@@H](c2nc(C3CC3)no2)O1)Nc1ccccc1
InChIInChI=1S/C17H21N5O2.HI/c18-17(20-12-4-2-1-3-5-12)19-10-13-8-9-14(23-13)16-21-15(22-24-16)11-6-7-11;/h1-5,11,13-14H,6-10H2,(H3,18,19,20);1H/t13-,14+;/m1./s1
InChIKeyKWSCNUNHKUWNCY-DFQHDRSWSA-N
XLogP3.21
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 120974091
1-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine
CID 120974105
[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine
CID 119031140
N'-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 120974109
N-[[(2S,5R)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)methanamine
CID 138057418
2-(cyclopropylmethyl)-1-phenylguanidine
CID 62364047
[5-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine;hydrochloride
CID 128964535
2-[(2-methylcyclohexyl)methyl]-1-phenylguanidine;hydroiodide
CID 110912555
2-[(2-methylcyclopropyl)methyl]-1-phenylguanidine
CID 115600996
1-phenyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 110927486
[5-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolan-2-yl]methanamine
CID 116743678
2-[(6-oxopiperidin-2-yl)methyl]-1-phenylguanidine;hydroiodide
CID 120606169

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-phenylguanidine;hydroiodide (CID 120974082) is 2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-phenylguanidine;hydroiodide is I.N/C(=N\C[C@H]1CC[C@@H](c2nc(C3CC3)no2)O1)Nc1ccccc1.
What is the InChIKey of 2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-phenylguanidine;hydroiodide?
The InChIKey is KWSCNUNHKUWNCY-DFQHDRSWSA-N. The full InChI is InChI=1S/C17H21N5O2.HI/c18-17(20-12-4-2-1-3-5-12)19-10-13-8-9-14(23-13)16-21-15(22-24-16)11-6-7-11;/h1-5,11,13-14H,6-10H2,(H3,18,19,20);1H/t13-,14+;/m1./s1.
What are the key properties of 2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-phenylguanidine;hydroiodide?
2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-phenylguanidine;hydroiodide has a molecular weight of 455.30 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 120974082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).