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

C17H25IN4O — CID 111095161

IUPAC1,1-diethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCc1coc(-c2ccc(C)cc2)n1.I
InChIInChI=1S/C17H24N4O.HI/c1-4-21(5-2)17(18)19-11-10-15-12-22-16(20-15)14-8-6-13(3)7-9-14;/h6-9,12H,4-5,10-11H2,1-3H3,(H2,18,19);1H
InChIKeyRROMARKNOFAYSU-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.47
Rot. Bonds6

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

1,1-diethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111095161) has the molecular formula C17H25IN4O and a molecular weight of 428.32 g/mol. Its IUPAC name is 1,1-diethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
PubChem CID111095161
Molecular FormulaC17H25IN4O
Molecular Weight428.32 g/mol
Exact Mass428.11
IUPAC Name1,1-diethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCc1coc(-c2ccc(C)cc2)n1.I
InChIInChI=1S/C17H24N4O.HI/c1-4-21(5-2)17(18)19-11-10-15-12-22-16(20-15)14-8-6-13(3)7-9-14;/h6-9,12H,4-5,10-11H2,1-3H3,(H2,18,19);1H
InChIKeyRROMARKNOFAYSU-UHFFFAOYSA-N
XLogP3.47
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.47
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-cyclopropyl-1-methyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 110030845
2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethanamine
CID 25324136
1-cyclopropyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methylguanidine;hydroiodide
CID 110030887
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 110999146
2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111095193
1-ethyl-1-(2-hydroxyethyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea
CID 110923051
1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111813929
1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-phenylethyl)guanidine
CID 111135853
N-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111210716
4-(bromomethyl)-2-(4-methylphenyl)-1,3-oxazole
CID 79021813
1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180426
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111339894

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (CID 111095161) is 1,1-diethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is CCN(CC)/C(N)=N/CCc1coc(-c2ccc(C)cc2)n1.I.
What is the InChIKey of 1,1-diethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?
The InChIKey is RROMARKNOFAYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O.HI/c1-4-21(5-2)17(18)19-11-10-15-12-22-16(20-15)14-8-6-13(3)7-9-14;/h6-9,12H,4-5,10-11H2,1-3H3,(H2,18,19);1H.
What are the key properties of 1,1-diethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?
1,1-diethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 428.32 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111095161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).