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

C15H25F3IN5O — CID 110974588

IUPAC1-(3-methoxypropyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCNc1ccc(C(F)(F)F)cn1)NCCCOC.I
InChIInChI=1S/C15H24F3N5O.HI/c1-19-14(22-9-4-10-24-2)21-8-3-7-20-13-6-5-12(11-23-13)15(16,17)18;/h5-6,11H,3-4,7-10H2,1-2H3,(H,20,23)(H2,19,21,22);1H
InChIKeyNSZVLTACSPUCLE-UHFFFAOYSA-N
MW475.30 g/mol
LogP2.72
Rot. Bonds9

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

1-(3-methoxypropyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide (PubChem CID 110974588) has the molecular formula C15H25F3IN5O and a molecular weight of 475.30 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
PubChem CID110974588
Molecular FormulaC15H25F3IN5O
Molecular Weight475.30 g/mol
Exact Mass475.11
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCNc1ccc(C(F)(F)F)cn1)NCCCOC.I
InChIInChI=1S/C15H24F3N5O.HI/c1-19-14(22-9-4-10-24-2)21-8-3-7-20-13-6-5-12(11-23-13)15(16,17)18;/h5-6,11H,3-4,7-10H2,1-2H3,(H,20,23)(H2,19,21,22);1H
InChIKeyNSZVLTACSPUCLE-UHFFFAOYSA-N
XLogP2.72
TPSA70.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.30
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-(3-methoxypropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 2988986
1-benzyl-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 110953159
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111232796
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 111409125
2-methyl-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616797
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111843811
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 111894023
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111606194
1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973640
N-(2-methoxyethyl)-N'-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 83038922
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-(3-ethoxypropyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111063605

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide (CID 110974588) is 1-(3-methoxypropyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide is C/N=C(/NCCCNc1ccc(C(F)(F)F)cn1)NCCCOC.I.
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
The InChIKey is NSZVLTACSPUCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5O.HI/c1-19-14(22-9-4-10-24-2)21-8-3-7-20-13-6-5-12(11-23-13)15(16,17)18;/h5-6,11H,3-4,7-10H2,1-2H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
1-(3-methoxypropyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide has a molecular weight of 475.30 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 110974588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).