1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine;hydroiodide

C15H22IN5O — CID 111289186

IUPAC1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)no1)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C15H21N5O.HI/c1-11-5-7-13(8-6-11)10-20(4)15(16-3)17-9-14-18-12(2)19-21-14;/h5-8H,9-10H2,1-4H3,(H,16,17);1H
InChIKeyOHZWCKLQPGDKPL-UHFFFAOYSA-N
MW415.28 g/mol
LogP2.51
Rot. Bonds4

About 1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine;hydroiodide

1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111289186) has the molecular formula C15H22IN5O and a molecular weight of 415.28 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111289186
Molecular FormulaC15H22IN5O
Molecular Weight415.28 g/mol
Exact Mass415.09
IUPAC Name1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)no1)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C15H21N5O.HI/c1-11-5-7-13(8-6-11)10-20(4)15(16-3)17-9-14-18-12(2)19-21-14;/h5-8H,9-10H2,1-4H3,(H,16,17);1H
InChIKeyOHZWCKLQPGDKPL-UHFFFAOYSA-N
XLogP2.51
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
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

1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111307247
3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine
CID 111289341
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111275128
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111306230
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111288872
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111289268
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 75420952
3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111513945
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111285722
3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111289816
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 119131565
1-(2-hydroxyethyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]urea
CID 84600281

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111289186) is 1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1nc(C)no1)N(C)Cc1ccc(C)cc1.I.
What is the InChIKey of 1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is OHZWCKLQPGDKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O.HI/c1-11-5-7-13(8-6-11)10-20(4)15(16-3)17-9-14-18-12(2)19-21-14;/h5-8H,9-10H2,1-4H3,(H,16,17);1H.
What are the key properties of 1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 415.28 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111289186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).