2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide

C16H24IN5O — CID 111815853

IUPAC2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESCC(C)(C)c1nc(C/N=C(\N)NCCc2ccccc2)no1.I
InChIInChI=1S/C16H23N5O.HI/c1-16(2,3)14-20-13(21-22-14)11-19-15(17)18-10-9-12-7-5-4-6-8-12;/h4-8H,9-11H2,1-3H3,(H3,17,18,19);1H
InChIKeyCAQOKTCKWWYZAA-UHFFFAOYSA-N
MW429.31 g/mol
LogP2.63
Rot. Bonds5

About 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111815853) has the molecular formula C16H24IN5O and a molecular weight of 429.31 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111815853
Molecular FormulaC16H24IN5O
Molecular Weight429.31 g/mol
Exact Mass429.10
IUPAC Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESCC(C)(C)c1nc(C/N=C(\N)NCCc2ccccc2)no1.I
InChIInChI=1S/C16H23N5O.HI/c1-16(2,3)14-20-13(21-22-14)11-19-15(17)18-10-9-12-7-5-4-6-8-12;/h4-8H,9-11H2,1-3H3,(H3,17,18,19);1H
InChIKeyCAQOKTCKWWYZAA-UHFFFAOYSA-N
XLogP2.63
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111621385
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111817557
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(cyclobutylmethyl)guanidine
CID 111815848
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-phenylethyl)guanidine
CID 111078878
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986870
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111600770
2-[[4-(dimethylamino)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111033131
1,2-bis(2-phenylethyl)guanidine
CID 111022877
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111975400
2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111096645
2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-phenylethyl)guanidine
CID 111804732
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111621153

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide (CID 111815853) is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide is CC(C)(C)c1nc(C/N=C(\N)NCCc2ccccc2)no1.I.
What is the InChIKey of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is CAQOKTCKWWYZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O.HI/c1-16(2,3)14-20-13(21-22-14)11-19-15(17)18-10-9-12-7-5-4-6-8-12;/h4-8H,9-11H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 429.31 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111815853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).