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

C17H25IN4O2 — CID 111356313

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(=N/Cc1c(C)noc1C)NCCc1ccco1.I
InChIInChI=1S/C17H24N4O2.HI/c1-12(2)10-19-17(18-8-7-15-6-5-9-22-15)20-11-16-13(3)21-23-14(16)4;/h5-6,9H,1,7-8,10-11H2,2-4H3,(H2,18,19,20);1H
InChIKeyCPDWQOSSSCNGNU-UHFFFAOYSA-N
MW444.32 g/mol
LogP3.36
Rot. Bonds7

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

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111356313) has the molecular formula C17H25IN4O2 and a molecular weight of 444.32 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111356313
Molecular FormulaC17H25IN4O2
Molecular Weight444.32 g/mol
Exact Mass444.10
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(=N/Cc1c(C)noc1C)NCCc1ccco1.I
InChIInChI=1S/C17H24N4O2.HI/c1-12(2)10-19-17(18-8-7-15-6-5-9-22-15)20-11-16-13(3)21-23-14(16)4;/h5-6,9H,1,7-8,10-11H2,2-4H3,(H2,18,19,20);1H
InChIKeyCPDWQOSSSCNGNU-UHFFFAOYSA-N
XLogP3.36
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 53.36
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-methylprop-2-enyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586606
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111766693
2-[(4-bromophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111753957
2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine
CID 111231943
1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111354808
4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111353451
1-[2-(furan-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111250058
N-tert-butyl-2-[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111356441
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111354602
2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751678
2-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-propylguanidine;hydroiodide
CID 110058461

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111356313) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)CN/C(=N/Cc1c(C)noc1C)NCCc1ccco1.I.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is CPDWQOSSSCNGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2.HI/c1-12(2)10-19-17(18-8-7-15-6-5-9-22-15)20-11-16-13(3)21-23-14(16)4;/h5-6,9H,1,7-8,10-11H2,2-4H3,(H2,18,19,20);1H.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 444.32 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111356313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).