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

C16H23IN4O — CID 111809343

IUPAC1-(3-methylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/Cc1coc(-c2ccccc2)n1.I
InChIInChI=1S/C16H22N4O.HI/c1-12(2)8-9-18-16(17)19-10-14-11-21-15(20-14)13-6-4-3-5-7-13;/h3-7,11-12H,8-10H2,1-2H3,(H3,17,18,19);1H
InChIKeyWWRJCMGFUNHANS-UHFFFAOYSA-N
MW414.29 g/mol
LogP3.41
Rot. Bonds6

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

1-(3-methylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111809343) has the molecular formula C16H23IN4O and a molecular weight of 414.29 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111809343
Molecular FormulaC16H23IN4O
Molecular Weight414.29 g/mol
Exact Mass414.09
IUPAC Name1-(3-methylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/Cc1coc(-c2ccccc2)n1.I
InChIInChI=1S/C16H22N4O.HI/c1-12(2)8-9-18-16(17)19-10-14-11-21-15(20-14)13-6-4-3-5-7-13;/h3-7,11-12H,8-10H2,1-2H3,(H3,17,18,19);1H
InChIKeyWWRJCMGFUNHANS-UHFFFAOYSA-N
XLogP3.41
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 53.41
H-Bond Donors ≤ 52
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-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038251
2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-phenylguanidine
CID 111498146
2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552187
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980549
1-(3-methoxyphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111809385
1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111813929
N-(5-methylhexan-2-yl)-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 42886686
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111809336
1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553459
2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111071333
1-(3-hydroxybutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea
CID 111507627
1-(1-methoxypropan-2-yl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111813905

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111809343) is 1-(3-methylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is CC(C)CCN/C(N)=N/Cc1coc(-c2ccccc2)n1.I.
What is the InChIKey of 1-(3-methylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is WWRJCMGFUNHANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.HI/c1-12(2)8-9-18-16(17)19-10-14-11-21-15(20-14)13-6-4-3-5-7-13;/h3-7,11-12H,8-10H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 1-(3-methylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
1-(3-methylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 414.29 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111809343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).