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

C16H23IN4O2 — CID 111813905

IUPAC1-(1-methoxypropan-2-yl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/Cc1coc(-c2ccc(C)cc2)n1.I
InChIInChI=1S/C16H22N4O2.HI/c1-11-4-6-13(7-5-11)15-20-14(10-22-15)8-18-16(17)19-12(2)9-21-3;/h4-7,10,12H,8-9H2,1-3H3,(H3,17,18,19);1H
InChIKeyUPZUPSNEFFCHNR-UHFFFAOYSA-N
MW430.29 g/mol
LogP2.71
Rot. Bonds6

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

1-(1-methoxypropan-2-yl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111813905) has the molecular formula C16H23IN4O2 and a molecular weight of 430.29 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
PubChem CID111813905
Molecular FormulaC16H23IN4O2
Molecular Weight430.29 g/mol
Exact Mass430.09
IUPAC Name1-(1-methoxypropan-2-yl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/Cc1coc(-c2ccc(C)cc2)n1.I
InChIInChI=1S/C16H22N4O2.HI/c1-11-4-6-13(7-5-11)15-20-14(10-22-15)8-18-16(17)19-12(2)9-21-3;/h4-7,10,12H,8-9H2,1-3H3,(H3,17,18,19);1H
InChIKeyUPZUPSNEFFCHNR-UHFFFAOYSA-N
XLogP2.71
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 52.71
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

1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111813929
2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-phenylguanidine
CID 111498146
1-(1-methoxypropan-2-yl)-2-[(3-methylfuran-2-yl)methyl]guanidine
CID 122082754
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111237330
1-[(2S)-1-methoxypropan-2-yl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 129374903
2-[[4-(methoxymethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111053894
1-ethyl-3-(5-methoxypentyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590652
2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111074176
1-(3-methylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111809343
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111235209
1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031466
1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111046375

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (CID 111813905) is 1-(1-methoxypropan-2-yl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is COCC(C)N/C(N)=N/Cc1coc(-c2ccc(C)cc2)n1.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is UPZUPSNEFFCHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.HI/c1-11-4-6-13(7-5-11)15-20-14(10-22-15)8-18-16(17)19-12(2)9-21-3;/h4-7,10,12H,8-9H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 430.29 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111813905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).