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

C14H23F3IN5 — CID 111063597

IUPAC1-tert-butyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCCNc1ccc(C(F)(F)F)cn1.I
InChIInChI=1S/C14H22F3N5.HI/c1-13(2,3)22-12(18)20-8-4-7-19-11-6-5-10(9-21-11)14(15,16)17;/h5-6,9H,4,7-8H2,1-3H3,(H,19,21)(H3,18,20,22);1H
InChIKeyXAWQJDREIQDFGD-UHFFFAOYSA-N
MW445.27 g/mol
LogP3.22
Rot. Bonds5

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

1-tert-butyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide (PubChem CID 111063597) has the molecular formula C14H23F3IN5 and a molecular weight of 445.27 g/mol. Its IUPAC name is 1-tert-butyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
PubChem CID111063597
Molecular FormulaC14H23F3IN5
Molecular Weight445.27 g/mol
Exact Mass445.10
IUPAC Name1-tert-butyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCCNc1ccc(C(F)(F)F)cn1.I
InChIInChI=1S/C14H22F3N5.HI/c1-13(2,3)22-12(18)20-8-4-7-19-11-6-5-10(9-21-11)14(15,16)17;/h5-6,9H,4,7-8H2,1-3H3,(H,19,21)(H3,18,20,22);1H
InChIKeyXAWQJDREIQDFGD-UHFFFAOYSA-N
XLogP3.22
TPSA75.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.22
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'}

Analyze 1-tert-butyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 47083315
1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111063593
1-cyclopropyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 75418159
1-(3-ethoxypropyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111063605
1,1,3,3-tetramethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111063615
5-[[5-(trifluoromethyl)-2-pyridinyl]amino]pentanamide
CID 114162427
1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 110944262
N-(4-chlorobutyl)-5-(trifluoromethyl)pyridin-2-amine
CID 106845031
N-(3-methoxypropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 2988986
N-(3-cyclopropylpropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 115637573
3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propane-1-sulfonamide
CID 47299073
2,3,5-trimethyl-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclohexa-2,5-diene-1,4-dione
CID 67069252

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide (CID 111063597) is 1-tert-butyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide is CC(C)(C)N/C(N)=N/CCCNc1ccc(C(F)(F)F)cn1.I.
What is the InChIKey of 1-tert-butyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
The InChIKey is XAWQJDREIQDFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5.HI/c1-13(2,3)22-12(18)20-8-4-7-19-11-6-5-10(9-21-11)14(15,16)17;/h5-6,9H,4,7-8H2,1-3H3,(H,19,21)(H3,18,20,22);1H.
What are the key properties of 1-tert-butyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
1-tert-butyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide has a molecular weight of 445.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111063597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).