2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C17H27F3IN3O — CID 109471348

IUPAC2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCOCCc1ccccc1)NCCC(F)(F)F.I
InChIInChI=1S/C17H26F3N3O.HI/c1-21-16(23-12-10-17(18,19)20)22-11-5-6-13-24-14-9-15-7-3-2-4-8-15;/h2-4,7-8H,5-6,9-14H2,1H3,(H2,21,22,23);1H
InChIKeySPBBKLDEZNNRJK-UHFFFAOYSA-N
MW473.32 g/mol
LogP3.76
Rot. Bonds10

About 2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471348) has the molecular formula C17H27F3IN3O and a molecular weight of 473.32 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471348
Molecular FormulaC17H27F3IN3O
Molecular Weight473.32 g/mol
Exact Mass473.12
IUPAC Name2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCOCCc1ccccc1)NCCC(F)(F)F.I
InChIInChI=1S/C17H26F3N3O.HI/c1-21-16(23-12-10-17(18,19)20)22-11-5-6-13-24-14-9-15-7-3-2-4-8-15;/h2-4,7-8H,5-6,9-14H2,1H3,(H2,21,22,23);1H
InChIKeySPBBKLDEZNNRJK-UHFFFAOYSA-N
XLogP3.76
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 53.76
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxybutyl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111946076
2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111128572
2-methyl-1-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111245510
2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199539
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473962
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111400396
2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111901243
2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471114
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111218201
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111717752
1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473164
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999112

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471348) is 2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCCCOCCc1ccccc1)NCCC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is SPBBKLDEZNNRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O.HI/c1-21-16(23-12-10-17(18,19)20)22-11-5-6-13-24-14-9-15-7-3-2-4-8-15;/h2-4,7-8H,5-6,9-14H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 473.32 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).