1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

C19H25IN6O — CID 111590782

IUPAC1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCn1ccnc1)NCc1coc(-c2ccc(C)cc2)n1.I
InChIInChI=1S/C19H24N6O.HI/c1-15-4-6-16(7-5-15)18-24-17(13-26-18)12-23-19(20-2)22-8-3-10-25-11-9-21-14-25;/h4-7,9,11,13-14H,3,8,10,12H2,1-2H3,(H2,20,22,23);1H
InChIKeyNMLDWVDHRKIYNP-UHFFFAOYSA-N
MW480.35 g/mol
LogP3.22
Rot. Bonds7

About 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111590782) has the molecular formula C19H25IN6O and a molecular weight of 480.35 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
PubChem CID111590782
Molecular FormulaC19H25IN6O
Molecular Weight480.35 g/mol
Exact Mass480.11
IUPAC Name1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCn1ccnc1)NCc1coc(-c2ccc(C)cc2)n1.I
InChIInChI=1S/C19H24N6O.HI/c1-15-4-6-16(7-5-15)18-24-17(13-26-18)12-23-19(20-2)22-8-3-10-25-11-9-21-14-25;/h4-7,9,11,13-14H,3,8,10,12H2,1-2H3,(H2,20,22,23);1H
InChIKeyNMLDWVDHRKIYNP-UHFFFAOYSA-N
XLogP3.22
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591669
1-(3-methoxypropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591877
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111592088
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969415
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111592089
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrol-2-yl)methyl]guanidine
CID 119154886
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine
CID 111590257
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953898
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590606
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111591162
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590968
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592021

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (CID 111590782) is 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is C/N=C(\NCCCn1ccnc1)NCc1coc(-c2ccc(C)cc2)n1.I.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is NMLDWVDHRKIYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O.HI/c1-15-4-6-16(7-5-15)18-24-17(13-26-18)12-23-19(20-2)22-8-3-10-25-11-9-21-14-25;/h4-7,9,11,13-14H,3,8,10,12H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 480.35 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111590782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).