2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-prop-2-enylguanidine;hydroiodide

C17H23IN4O2 — CID 56801547

IUPAC2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1cc(C)on1)NCCOc1ccccc1.I
InChIInChI=1S/C17H22N4O2.HI/c1-3-9-18-17(20-13-15-12-14(2)23-21-15)19-10-11-22-16-7-5-4-6-8-16;/h3-8,12H,1,9-11,13H2,2H3,(H2,18,19,20);1H
InChIKeyYFKBMZCSYXFBFP-UHFFFAOYSA-N
MW442.30 g/mol
LogP2.90
Rot. Bonds8

About 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-prop-2-enylguanidine;hydroiodide

2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-prop-2-enylguanidine;hydroiodide (PubChem CID 56801547) has the molecular formula C17H23IN4O2 and a molecular weight of 442.30 g/mol. Its IUPAC name is 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-prop-2-enylguanidine;hydroiodide
PubChem CID56801547
Molecular FormulaC17H23IN4O2
Molecular Weight442.30 g/mol
Exact Mass442.09
IUPAC Name2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1cc(C)on1)NCCOc1ccccc1.I
InChIInChI=1S/C17H22N4O2.HI/c1-3-9-18-17(20-13-15-12-14(2)23-21-15)19-10-11-22-16-7-5-4-6-8-16;/h3-8,12H,1,9-11,13H2,2H3,(H2,18,19,20);1H
InChIKeyYFKBMZCSYXFBFP-UHFFFAOYSA-N
XLogP2.90
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111006148
1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111787655
2-methyl-1-[3-(4-methylphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980726
1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004624
1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552273
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111277052
1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110980785
1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111832548
5-methyl-3-(2-phenoxyethoxymethyl)-1,2-oxazole
CID 155013204
1-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine
CID 116513829
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111612105
1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925801

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-prop-2-enylguanidine;hydroiodide (CID 56801547) is 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\Cc1cc(C)on1)NCCOc1ccccc1.I.
What is the InChIKey of 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is YFKBMZCSYXFBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.HI/c1-3-9-18-17(20-13-15-12-14(2)23-21-15)19-10-11-22-16-7-5-4-6-8-16;/h3-8,12H,1,9-11,13H2,2H3,(H2,18,19,20);1H.
What are the key properties of 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-prop-2-enylguanidine;hydroiodide?
2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 442.30 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 56801547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).