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

C15H20ClIN4O — CID 119131565

IUPAC1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C)no1)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C15H19ClN4O.HI/c1-11-8-14(21-19-11)9-18-15(17-2)20(3)10-12-4-6-13(16)7-5-12;/h4-8H,9-10H2,1-3H3,(H,17,18);1H
InChIKeyOSUXXFUXYPFWHT-UHFFFAOYSA-N
MW434.71 g/mol
LogP3.46
Rot. Bonds4

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

1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 119131565) has the molecular formula C15H20ClIN4O and a molecular weight of 434.71 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID119131565
Molecular FormulaC15H20ClIN4O
Molecular Weight434.71 g/mol
Exact Mass434.04
IUPAC Name1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C)no1)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C15H19ClN4O.HI/c1-11-8-14(21-19-11)9-18-15(17-2)20(3)10-12-4-6-13(16)7-5-12;/h4-8H,9-10H2,1-3H3,(H,17,18);1H
InChIKeyOSUXXFUXYPFWHT-UHFFFAOYSA-N
XLogP3.46
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.71
LogP ≤ 53.46
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111294199
1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111289186
1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111293586
1-[(4-chlorophenyl)methyl]-3-(2-methoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 111294068
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(6-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119131545
3-[(4-chlorophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420970
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111293629
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119132067
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111517857
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111306074
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111289268
1,2-dimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 130969421

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 119131565) is 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cc(C)no1)N(C)Cc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is OSUXXFUXYPFWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O.HI/c1-11-8-14(21-19-11)9-18-15(17-2)20(3)10-12-4-6-13(16)7-5-12;/h4-8H,9-10H2,1-3H3,(H,17,18);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 434.71 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119131565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).