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

C16H25IN4O3 — CID 111751358

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCCN/C(=N\Cc1nc(C)c(C)o1)NCCc1ccco1.I
InChIInChI=1S/C16H24N4O3.HI/c1-12-13(2)23-15(20-12)11-19-16(18-8-10-21-3)17-7-6-14-5-4-9-22-14;/h4-5,9H,6-8,10-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyBLFBZWJRLDYKBQ-UHFFFAOYSA-N
MW448.31 g/mol
LogP2.43
Rot. Bonds8

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 111751358) has the molecular formula C16H25IN4O3 and a molecular weight of 448.31 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID111751358
Molecular FormulaC16H25IN4O3
Molecular Weight448.31 g/mol
Exact Mass448.10
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCCN/C(=N\Cc1nc(C)c(C)o1)NCCc1ccco1.I
InChIInChI=1S/C16H24N4O3.HI/c1-12-13(2)23-15(20-12)11-19-16(18-8-10-21-3)17-7-6-14-5-4-9-22-14;/h4-5,9H,6-8,10-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyBLFBZWJRLDYKBQ-UHFFFAOYSA-N
XLogP2.43
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 52.43
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-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111862131
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111751497
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111751453
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111356665
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine
CID 110051144
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111751304
2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110052829
1-amino-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 114181159
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 110059033
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111751331
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111751311
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170254

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide (CID 111751358) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide is COCCN/C(=N\Cc1nc(C)c(C)o1)NCCc1ccco1.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is BLFBZWJRLDYKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3.HI/c1-12-13(2)23-15(20-12)11-19-16(18-8-10-21-3)17-7-6-14-5-4-9-22-14;/h4-5,9H,6-8,10-11H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 448.31 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111751358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).