1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C18H33IN4O2S — CID 111606958

IUPAC1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C18H32N4O2S.HI/c1-5-19-17(21-14-18(2,3)23-4)20-13-15(16-7-6-12-25-16)22-8-10-24-11-9-22;/h6-7,12,15H,5,8-11,13-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyDBOCVTNZYJHOCI-UHFFFAOYSA-N
MW496.46 g/mol
LogP2.72
Rot. Bonds8

About 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111606958) has the molecular formula C18H33IN4O2S and a molecular weight of 496.46 g/mol. Its IUPAC name is 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111606958
Molecular FormulaC18H33IN4O2S
Molecular Weight496.46 g/mol
Exact Mass496.14
IUPAC Name1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C18H32N4O2S.HI/c1-5-19-17(21-14-18(2,3)23-4)20-13-15(16-7-6-12-25-16)22-8-10-24-11-9-22;/h6-7,12,15H,5,8-11,13-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyDBOCVTNZYJHOCI-UHFFFAOYSA-N
XLogP2.72
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111606959
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284840
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109417477
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111658033
1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257440
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284199
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111514273
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111606918
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111607133
1-(2-methoxy-2-methylpropyl)-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111607849
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111656472
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111660875

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111606958) is 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)OC)NCC(c1cccs1)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is DBOCVTNZYJHOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S.HI/c1-5-19-17(21-14-18(2,3)23-4)20-13-15(16-7-6-12-25-16)22-8-10-24-11-9-22;/h6-7,12,15H,5,8-11,13-14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 496.46 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111606958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).