2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine

C16H24F3N3O — CID 111778918

IUPAC2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCCC(F)(F)F
InChIInChI=1S/C16H24F3N3O/c1-13(14-7-4-3-5-8-14)23-12-6-10-21-15(20-2)22-11-9-16(17,18)19/h3-5,7-8,13H,6,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyLBFIXUALSQURAO-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.27
Rot. Bonds8

About 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111778918) has the molecular formula C16H24F3N3O and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111778918
Molecular FormulaC16H24F3N3O
Molecular Weight331.38 g/mol
Exact Mass331.19
IUPAC Name2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCCC(F)(F)F
InChIInChI=1S/C16H24F3N3O/c1-13(14-7-4-3-5-8-14)23-12-6-10-21-15(20-2)22-11-9-16(17,18)19/h3-5,7-8,13H,6,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyLBFIXUALSQURAO-UHFFFAOYSA-N
XLogP3.27
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
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-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111840108
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111002571
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111400411
2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111403927
1-[3-(diethylamino)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403007
2-methyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111403548
tert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate
CID 111402669
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403869
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402875

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 111778918) is 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCCOC(C)c1ccccc1)NCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is LBFIXUALSQURAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O/c1-13(14-7-4-3-5-8-14)23-12-6-10-21-15(20-2)22-11-9-16(17,18)19/h3-5,7-8,13H,6,9-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 331.38 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111778918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).