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

C14H21IN4O2S — CID 110940051

IUPAC1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)NCCOC.I
InChIInChI=1S/C14H20N4O2S.HI/c1-3-15-14(16-6-7-19-2)17-9-11-10-20-13(18-11)12-5-4-8-21-12;/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,15,16,17);1H
InChIKeyANZDVZNXMBWWCI-UHFFFAOYSA-N
MW436.32 g/mol
LogP2.72
Rot. Bonds7

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

1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 110940051) has the molecular formula C14H21IN4O2S and a molecular weight of 436.32 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID110940051
Molecular FormulaC14H21IN4O2S
Molecular Weight436.32 g/mol
Exact Mass436.04
IUPAC Name1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)NCCOC.I
InChIInChI=1S/C14H20N4O2S.HI/c1-3-15-14(16-6-7-19-2)17-9-11-10-20-13(18-11)12-5-4-8-21-12;/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,15,16,17);1H
InChIKeyANZDVZNXMBWWCI-UHFFFAOYSA-N
XLogP2.72
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 52.72
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-(3-ethoxypropyl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111224544
1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111161034
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111237330
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111393108
1-(2-methoxyethyl)-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110940049
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111532878
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111711167
1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111000997
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111611467
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111209439
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111954766
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111674190

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 110940051) is 1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1coc(-c2cccs2)n1)NCCOC.I.
What is the InChIKey of 1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is ANZDVZNXMBWWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S.HI/c1-3-15-14(16-6-7-19-2)17-9-11-10-20-13(18-11)12-5-4-8-21-12;/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 436.32 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110940051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).