1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C17H33IN4S — CID 111704375

IUPAC1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCCN(CC)CC.I
InChIInChI=1S/C17H32N4S.HI/c1-5-18-17(19-10-8-11-21(6-2)7-3)20-13-15(4)16-9-12-22-14-16;/h9,12,14-15H,5-8,10-11,13H2,1-4H3,(H2,18,19,20);1H
InChIKeyUMODOCCUVNGVJZ-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.76
Rot. Bonds10

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

1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111704375) has the molecular formula C17H33IN4S and a molecular weight of 452.45 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111704375
Molecular FormulaC17H33IN4S
Molecular Weight452.45 g/mol
Exact Mass452.15
IUPAC Name1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCCN(CC)CC.I
InChIInChI=1S/C17H32N4S.HI/c1-5-18-17(19-10-8-11-21(6-2)7-3)20-13-15(4)16-9-12-22-14-16;/h9,12,14-15H,5-8,10-11,13H2,1-4H3,(H2,18,19,20);1H
InChIKeyUMODOCCUVNGVJZ-UHFFFAOYSA-N
XLogP3.76
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(diethylamino)ethyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703565
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
CID 111704643
1-[3-(diethylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702757
1-ethyl-3-(5-methoxypentyl)-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703279
methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111703799
methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate
CID 111704364
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703207
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704387
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703805
1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702928
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703538
1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703601

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111704375) is 1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)c1ccsc1)NCCCN(CC)CC.I.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is UMODOCCUVNGVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4S.HI/c1-5-18-17(19-10-8-11-21(6-2)7-3)20-13-15(4)16-9-12-22-14-16;/h9,12,14-15H,5-8,10-11,13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 452.45 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111704375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).