1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C17H34F3IN4O2 — CID 111930484

IUPAC1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCOCC(F)(F)F.I
InChIInChI=1S/C17H33F3N4O2.HI/c1-4-21-16(22-6-5-9-26-13-17(18,19)20)23-12-15(14(2)3)24-7-10-25-11-8-24;/h14-15H,4-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyFPFPOVDNULRBEB-UHFFFAOYSA-N
MW510.38 g/mol
LogP2.49
Rot. Bonds10

About 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111930484) has the molecular formula C17H34F3IN4O2 and a molecular weight of 510.38 g/mol. Its IUPAC name is 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID111930484
Molecular FormulaC17H34F3IN4O2
Molecular Weight510.38 g/mol
Exact Mass510.17
IUPAC Name1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCOCC(F)(F)F.I
InChIInChI=1S/C17H33F3N4O2.HI/c1-4-21-16(22-6-5-9-26-13-17(18,19)20)23-12-15(14(2)3)24-7-10-25-11-8-24;/h14-15H,4-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyFPFPOVDNULRBEB-UHFFFAOYSA-N
XLogP2.49
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 52.49
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-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402444
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111935158
1-(4-ethoxybutyl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931884
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409694
1-ethyl-3-(2-methoxyethyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110942554
1-ethyl-3-(2-methoxyethyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 110942553
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972920
1-(2-cyclopropylethyl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111604738
tert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886656
1-(3-butoxypropyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111240905
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188264
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931584

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111930484) is 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCOCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is FPFPOVDNULRBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N4O2.HI/c1-4-21-16(22-6-5-9-26-13-17(18,19)20)23-12-15(14(2)3)24-7-10-25-11-8-24;/h14-15H,4-13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 510.38 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111930484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).