2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

C18H30F3IN4O — CID 111840108

IUPAC2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCCN(C)CC(F)(F)F.I
InChIInChI=1S/C18H29F3N4O.HI/c1-15(16-8-5-4-6-9-16)26-13-7-10-23-17(22-2)24-11-12-25(3)14-18(19,20)21;/h4-6,8-9,15H,7,10-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyOOCCKGFOCMSOPO-UHFFFAOYSA-N
MW502.36 g/mol
LogP3.43
Rot. Bonds10

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

2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111840108) has the molecular formula C18H30F3IN4O and a molecular weight of 502.36 g/mol. Its IUPAC name is 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
PubChem CID111840108
Molecular FormulaC18H30F3IN4O
Molecular Weight502.36 g/mol
Exact Mass502.14
IUPAC Name2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCCN(C)CC(F)(F)F.I
InChIInChI=1S/C18H29F3N4O.HI/c1-15(16-8-5-4-6-9-16)26-13-7-10-23-17(22-2)24-11-12-25(3)14-18(19,20)21;/h4-6,8-9,15H,7,10-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyOOCCKGFOCMSOPO-UHFFFAOYSA-N
XLogP3.43
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.36
LogP ≤ 53.43
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

2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778918
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
2-methyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111403548
1-[3-(diethylamino)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403007
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111002571
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403144
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111400411
1,1,2-trimethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 75421270
2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111403927
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 75369597

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (CID 111840108) is 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is C/N=C(/NCCCOC(C)c1ccccc1)NCCN(C)CC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The InChIKey is OOCCKGFOCMSOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N4O.HI/c1-15(16-8-5-4-6-9-16)26-13-7-10-23-17(22-2)24-11-12-25(3)14-18(19,20)21;/h4-6,8-9,15H,7,10-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 502.36 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111840108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).