1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide

C18H22F4IN5 — CID 111232796

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCNc1ccc(C(F)(F)F)cn1)NCc1ccc(F)cc1.I
InChIInChI=1S/C18H21F4N5.HI/c1-23-17(27-11-13-3-6-15(19)7-4-13)25-10-2-9-24-16-8-5-14(12-26-16)18(20,21)22;/h3-8,12H,2,9-11H2,1H3,(H,24,26)(H2,23,25,27);1H
InChIKeyBUKVPRFXYYKJCY-UHFFFAOYSA-N
MW511.31 g/mol
LogP4.02
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide

1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide (PubChem CID 111232796) has the molecular formula C18H22F4IN5 and a molecular weight of 511.31 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
PubChem CID111232796
Molecular FormulaC18H22F4IN5
Molecular Weight511.31 g/mol
Exact Mass511.09
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCNc1ccc(C(F)(F)F)cn1)NCc1ccc(F)cc1.I
InChIInChI=1S/C18H21F4N5.HI/c1-23-17(27-11-13-3-6-15(19)7-4-13)25-10-2-9-24-16-8-5-14(12-26-16)18(20,21)22;/h3-8,12H,2,9-11H2,1H3,(H,24,26)(H2,23,25,27);1H
InChIKeyBUKVPRFXYYKJCY-UHFFFAOYSA-N
XLogP4.02
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.31
LogP ≤ 54.02
H-Bond Donors ≤ 53
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-benzyl-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 110953159
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111843811
1-(3-methoxypropyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 110974588
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 111894023
2-methyl-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616797
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 111675508
1-butyl-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111149657
2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111128476
1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973640
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 111409125
1-(3-cyclopropylpropyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111794203
1-[4-(4-fluorophenoxy)butyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233202

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide (CID 111232796) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide is C/N=C(/NCCCNc1ccc(C(F)(F)F)cn1)NCc1ccc(F)cc1.I.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
The InChIKey is BUKVPRFXYYKJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4N5.HI/c1-23-17(27-11-13-3-6-15(19)7-4-13)25-10-2-9-24-16-8-5-14(12-26-16)18(20,21)22;/h3-8,12H,2,9-11H2,1H3,(H,24,26)(H2,23,25,27);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide has a molecular weight of 511.31 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111232796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).