1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H29F3IN3O2 — CID 111988330

IUPAC1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCC(F)(F)F.I
InChIInChI=1S/C15H28F3N3O2.HI/c1-2-19-14(21-8-6-15(16,17)18)20-7-3-9-23-12-13-4-10-22-11-5-13;/h13H,2-12H2,1H3,(H2,19,20,21);1H
InChIKeyFHZDNVMGHHNKFP-UHFFFAOYSA-N
MW467.31 g/mol
LogP2.95
Rot. Bonds9

About 1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111988330) has the molecular formula C15H29F3IN3O2 and a molecular weight of 467.31 g/mol. Its IUPAC name is 1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111988330
Molecular FormulaC15H29F3IN3O2
Molecular Weight467.31 g/mol
Exact Mass467.13
IUPAC Name1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCC(F)(F)F.I
InChIInChI=1S/C15H28F3N3O2.HI/c1-2-19-14(21-8-6-15(16,17)18)20-7-3-9-23-12-13-4-10-22-11-5-13;/h13H,2-12H2,1H3,(H2,19,20,21);1H
InChIKeyFHZDNVMGHHNKFP-UHFFFAOYSA-N
XLogP2.95
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 52.95
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-methoxyethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643487
1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643873
1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643791
1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642653
N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111643509
1-ethyl-3-(5-methoxypentyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642674
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644592
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643071
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644681
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643464
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111642556
3-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111642133

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111988330) is 1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCOCC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is FHZDNVMGHHNKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N3O2.HI/c1-2-19-14(21-8-6-15(16,17)18)20-7-3-9-23-12-13-4-10-22-11-5-13;/h13H,2-12H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 467.31 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111988330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).