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

C18H23F3IN5 — CID 110953159

IUPAC1-benzyl-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCNc1ccc(C(F)(F)F)cn1)NCc1ccccc1.I
InChIInChI=1S/C18H22F3N5.HI/c1-22-17(26-12-14-6-3-2-4-7-14)24-11-5-10-23-16-9-8-15(13-25-16)18(19,20)21;/h2-4,6-9,13H,5,10-12H2,1H3,(H,23,25)(H2,22,24,26);1H
InChIKeyKCMLLJPATGFYOU-UHFFFAOYSA-N
MW493.32 g/mol
LogP3.89
Rot. Bonds7

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

1-benzyl-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide (PubChem CID 110953159) has the molecular formula C18H23F3IN5 and a molecular weight of 493.32 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
PubChem CID110953159
Molecular FormulaC18H23F3IN5
Molecular Weight493.32 g/mol
Exact Mass493.10
IUPAC Name1-benzyl-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCNc1ccc(C(F)(F)F)cn1)NCc1ccccc1.I
InChIInChI=1S/C18H22F3N5.HI/c1-22-17(26-12-14-6-3-2-4-7-14)24-11-5-10-23-16-9-8-15(13-25-16)18(19,20)21;/h2-4,6-9,13H,5,10-12H2,1H3,(H,23,25)(H2,22,24,26);1H
InChIKeyKCMLLJPATGFYOU-UHFFFAOYSA-N
XLogP3.89
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.32
LogP ≤ 53.89
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-[(4-fluorophenyl)methyl]-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111232796
1-(3-methoxypropyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 110974588
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111843811
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-methylthiophen-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 111894023
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 111675508
N-(3-phenylpropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 60631694
N-[3-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide
CID 111421127
1-butyl-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111149657
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 110952959
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 111409125
2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111128476

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide (CID 110953159) is 1-benzyl-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide is C/N=C(/NCCCNc1ccc(C(F)(F)F)cn1)NCc1ccccc1.I.
What is the InChIKey of 1-benzyl-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
The InChIKey is KCMLLJPATGFYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5.HI/c1-22-17(26-12-14-6-3-2-4-7-14)24-11-5-10-23-16-9-8-15(13-25-16)18(19,20)21;/h2-4,6-9,13H,5,10-12H2,1H3,(H,23,25)(H2,22,24,26);1H.
What are the key properties of 1-benzyl-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
1-benzyl-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide has a molecular weight of 493.32 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 110953159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).