1-[4-(diethylamino)butyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide

C18H35IN4OS — CID 111655331

IUPAC1-[4-(diethylamino)butyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCCCCN(CC)CC.I
InChIInChI=1S/C18H34N4OS.HI/c1-5-19-17(20-11-8-9-12-22(6-2)7-3)21-15-18(4,23)16-10-13-24-14-16;/h10,13-14,23H,5-9,11-12,15H2,1-4H3,(H2,19,20,21);1H
InChIKeyWFYKUEMCBIIJHD-UHFFFAOYSA-N
MW482.48 g/mol
LogP3.25
Rot. Bonds11

About 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-[4-(diethylamino)butyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111655331) has the molecular formula C18H35IN4OS and a molecular weight of 482.48 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111655331
Molecular FormulaC18H35IN4OS
Molecular Weight482.48 g/mol
Exact Mass482.16
IUPAC Name1-[4-(diethylamino)butyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCCCCN(CC)CC.I
InChIInChI=1S/C18H34N4OS.HI/c1-5-19-17(20-11-8-9-12-22(6-2)7-3)21-15-18(4,23)16-10-13-24-14-16;/h10,13-14,23H,5-9,11-12,15H2,1-4H3,(H2,19,20,21);1H
InChIKeyWFYKUEMCBIIJHD-UHFFFAOYSA-N
XLogP3.25
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.25
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[3-(diethylamino)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111654972
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111654427
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(5-methoxypentyl)guanidine;hydroiodide
CID 111654085
methyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate
CID 111655150
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-phenoxybutyl)guanidine
CID 111654648
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111654205
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111655221
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111653901
1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111655140
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-methylpropyl)guanidine
CID 111653840
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine
CID 111654976
1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111664449

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111655331) is 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccsc1)NCCCCN(CC)CC.I.
What is the InChIKey of 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is WFYKUEMCBIIJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4OS.HI/c1-5-19-17(20-11-8-9-12-22(6-2)7-3)21-15-18(4,23)16-10-13-24-14-16;/h10,13-14,23H,5-9,11-12,15H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-[4-(diethylamino)butyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 482.48 g/mol, XLogP of 3.25, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111655331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).