1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C17H28IN5O2S — CID 111651823

IUPAC1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CCCOC)NCc1coc(-c2cccs2)n1.I
InChIInChI=1S/C17H27N5O2S.HI/c1-18-17(19-7-9-22(2)8-5-10-23-3)20-12-14-13-24-16(21-14)15-6-4-11-25-15;/h4,6,11,13H,5,7-10,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyRYKZGKNDZQSEMU-UHFFFAOYSA-N
MW493.42 g/mol
LogP2.65
Rot. Bonds10

About 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111651823) has the molecular formula C17H28IN5O2S and a molecular weight of 493.42 g/mol. Its IUPAC name is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111651823
Molecular FormulaC17H28IN5O2S
Molecular Weight493.42 g/mol
Exact Mass493.10
IUPAC Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CCCOC)NCc1coc(-c2cccs2)n1.I
InChIInChI=1S/C17H27N5O2S.HI/c1-18-17(19-7-9-22(2)8-5-10-23-3)20-12-14-13-24-16(21-14)15-6-4-11-25-15;/h4,6,11,13H,5,7-10,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyRYKZGKNDZQSEMU-UHFFFAOYSA-N
XLogP2.65
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methoxyethyl)-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110940049
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111650412
1-(3-methoxypropyl)-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552788
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111591021
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111402697
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111407240
2-methoxy-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]ethanamine
CID 60671128
1-(3-methoxypropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591877
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111673513
1-butan-2-yl-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110943843
1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110940051
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111653157

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111651823) is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCN(C)CCCOC)NCc1coc(-c2cccs2)n1.I.
What is the InChIKey of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is RYKZGKNDZQSEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2S.HI/c1-18-17(19-7-9-22(2)8-5-10-23-3)20-12-14-13-24-16(21-14)15-6-4-11-25-15;/h4,6,11,13H,5,7-10,12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 493.42 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111651823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).