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

C15H35IN4O — CID 111400632

IUPAC1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCN(C)CC.I
InChIInChI=1S/C15H34N4O.HI/c1-6-16-15(18-10-11-19(5)7-2)17-9-8-12-20-13-14(3)4;/h14H,6-13H2,1-5H3,(H2,16,17,18);1H
InChIKeyIXYJFJMQHYROSR-UHFFFAOYSA-N
MW414.38 g/mol
LogP2.17
Rot. Bonds11

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

1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111400632) has the molecular formula C15H35IN4O and a molecular weight of 414.38 g/mol. Its IUPAC name is 1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111400632
Molecular FormulaC15H35IN4O
Molecular Weight414.38 g/mol
Exact Mass414.19
IUPAC Name1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCN(C)CC.I
InChIInChI=1S/C15H34N4O.HI/c1-6-16-15(18-10-11-19(5)7-2)17-9-8-12-20-13-14(3)4;/h14H,6-13H2,1-5H3,(H2,16,17,18);1H
InChIKeyIXYJFJMQHYROSR-UHFFFAOYSA-N
XLogP2.17
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.17
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-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
1-ethyl-3-(3-methylbutyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110979110
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine
CID 111129521
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111768532
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-hexylguanidine;hydroiodide
CID 111161396
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400940
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111519162
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111224305
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(5-methylhexyl)guanidine;hydroiodide
CID 111579894
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111392977
2-(3-ethoxypropyl)-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111222196
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111402186

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111400632) is 1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC(C)C)NCCN(C)CC.I.
What is the InChIKey of 1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is IXYJFJMQHYROSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N4O.HI/c1-6-16-15(18-10-11-19(5)7-2)17-9-8-12-20-13-14(3)4;/h14H,6-13H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 414.38 g/mol, XLogP of 2.17, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111400632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).