1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

C16H37IN4O2 — CID 111840212

IUPAC1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCCN(CC)CCN/C(=N/CCCOCCOC)NCC.I
InChIInChI=1S/C16H36N4O2.HI/c1-5-11-20(7-3)12-10-19-16(17-6-2)18-9-8-13-22-15-14-21-4;/h5-15H2,1-4H3,(H2,17,18,19);1H
InChIKeyJJQQGZMLKWAYLK-UHFFFAOYSA-N
MW444.40 g/mol
LogP1.94
Rot. Bonds14

About 1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (PubChem CID 111840212) has the molecular formula C16H37IN4O2 and a molecular weight of 444.40 g/mol. Its IUPAC name is 1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
PubChem CID111840212
Molecular FormulaC16H37IN4O2
Molecular Weight444.40 g/mol
Exact Mass444.20
IUPAC Name1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCCN(CC)CCN/C(=N/CCCOCCOC)NCC.I
InChIInChI=1S/C16H36N4O2.HI/c1-5-11-20(7-3)12-10-19-16(17-6-2)18-9-8-13-22-15-14-21-4;/h5-15H2,1-4H3,(H2,17,18,19);1H
InChIKeyJJQQGZMLKWAYLK-UHFFFAOYSA-N
XLogP1.94
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
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-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405703
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404627
1,3-diethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 110926989
1-[3-(dimethylamino)propyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111406491
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111392380
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110941028
N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111405254
1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111840013
2-(3-ethoxypropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940605
1-[2-(diethylamino)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406484
2-(3-butoxypropyl)-1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111239528
1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111832238

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (CID 111840212) is 1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is CCCN(CC)CCN/C(=N/CCCOCCOC)NCC.I.
What is the InChIKey of 1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The InChIKey is JJQQGZMLKWAYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N4O2.HI/c1-5-11-20(7-3)12-10-19-16(17-6-2)18-9-8-13-22-15-14-21-4;/h5-15H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide has a molecular weight of 444.40 g/mol, XLogP of 1.94, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111840212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).