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

C15H21IN4O2 — CID 111806731

IUPAC2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CCc2c(C)noc2C)c1.I
InChIInChI=1S/C15H20N4O2.HI/c1-10-14(11(2)21-19-10)7-8-17-15(16)18-12-5-4-6-13(9-12)20-3;/h4-6,9H,7-8H2,1-3H3,(H3,16,17,18);1H
InChIKeyOSECNCKONOGGCL-UHFFFAOYSA-N
MW416.26 g/mol
LogP2.89
Rot. Bonds5

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

2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111806731) has the molecular formula C15H21IN4O2 and a molecular weight of 416.26 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID111806731
Molecular FormulaC15H21IN4O2
Molecular Weight416.26 g/mol
Exact Mass416.07
IUPAC Name2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CCc2c(C)noc2C)c1.I
InChIInChI=1S/C15H20N4O2.HI/c1-10-14(11(2)21-19-10)7-8-17-15(16)18-12-5-4-6-13(9-12)20-3;/h4-6,9H,7-8H2,1-3H3,(H3,16,17,18);1H
InChIKeyOSECNCKONOGGCL-UHFFFAOYSA-N
XLogP2.89
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 52.89
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

2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111806687
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(3-methoxyphenyl)guanidine
CID 119120487
1-(3,4-dimethoxyphenyl)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]guanidine;hydroiodide
CID 111806681
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 119120488
1-(3-methoxyphenyl)-2-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111043095
2-[2-(3-chlorophenyl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111031316
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111078858
2-[2-(3,5-difluorophenyl)ethyl]-1-(3-methoxyphenyl)guanidine
CID 111090273
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]guanidine
CID 119147208
1-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 119120502
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111813803

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111806731) is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is COc1cccc(N/C(N)=N/CCc2c(C)noc2C)c1.I.
What is the InChIKey of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is OSECNCKONOGGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2.HI/c1-10-14(11(2)21-19-10)7-8-17-15(16)18-12-5-4-6-13(9-12)20-3;/h4-6,9H,7-8H2,1-3H3,(H3,16,17,18);1H.
What are the key properties of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 416.26 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111806731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).