1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

C18H33IN4O2S — CID 111655111

IUPAC1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCC(C)(O)c1ccsc1.I
InChIInChI=1S/C18H32N4O2S.HI/c1-5-19-16(21-14-18(4,23)15-6-11-25-12-15)20-13-17(2,3)22-7-9-24-10-8-22;/h6,11-12,23H,5,7-10,13-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyKUNUJHQQTFHJKU-UHFFFAOYSA-N
MW496.46 g/mol
LogP2.24
Rot. Bonds7

About 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111655111) has the molecular formula C18H33IN4O2S and a molecular weight of 496.46 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111655111
Molecular FormulaC18H33IN4O2S
Molecular Weight496.46 g/mol
Exact Mass496.14
IUPAC Name1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCC(C)(O)c1ccsc1.I
InChIInChI=1S/C18H32N4O2S.HI/c1-5-19-16(21-14-18(4,23)15-6-11-25-12-15)20-13-17(2,3)22-7-9-24-10-8-22;/h6,11-12,23H,5,7-10,13-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyKUNUJHQQTFHJKU-UHFFFAOYSA-N
XLogP2.24
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 52.24
H-Bond Donors ≤ 53
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-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111654224
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111654063
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111654285
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111654151
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-thiophen-3-ylpropyl)-3-(2-methylpropyl)guanidine
CID 111653840
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111655147
1-(cyclopropylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111653750
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111315889
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111654427
N'-(2-hydroxy-2-thiophen-3-ylpropyl)morpholine-4-carboximidamide;hydroiodide
CID 111823918
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111654373

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111655111) is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)N1CCOCC1)NCC(C)(O)c1ccsc1.I.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is KUNUJHQQTFHJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S.HI/c1-5-19-16(21-14-18(4,23)15-6-11-25-12-15)20-13-17(2,3)22-7-9-24-10-8-22;/h6,11-12,23H,5,7-10,13-14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 496.46 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111655111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).