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

C14H23F3IN5 — CID 111063615

IUPAC1,1,3,3-tetramethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
SMILESCN(C)C(=NCCCNc1ccc(C(F)(F)F)cn1)N(C)C.I
InChIInChI=1S/C14H22F3N5.HI/c1-21(2)13(22(3)4)19-9-5-8-18-12-7-6-11(10-20-12)14(15,16)17;/h6-7,10H,5,8-9H2,1-4H3,(H,18,20);1H
InChIKeyYNSNRPWMFSOSGU-UHFFFAOYSA-N
MW445.27 g/mol
LogP3.00
Rot. Bonds5

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

1,1,3,3-tetramethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide (PubChem CID 111063615) has the molecular formula C14H23F3IN5 and a molecular weight of 445.27 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
PubChem CID111063615
Molecular FormulaC14H23F3IN5
Molecular Weight445.27 g/mol
Exact Mass445.10
IUPAC Name1,1,3,3-tetramethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
SMILESCN(C)C(=NCCCNc1ccc(C(F)(F)F)cn1)N(C)C.I
InChIInChI=1S/C14H22F3N5.HI/c1-21(2)13(22(3)4)19-9-5-8-18-12-7-6-11(10-20-12)14(15,16)17;/h6-7,10H,5,8-9H2,1-4H3,(H,18,20);1H
InChIKeyYNSNRPWMFSOSGU-UHFFFAOYSA-N
XLogP3.00
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
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

2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 47083315
1-tert-butyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111063597
1-cyclopropyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 75418159
1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111063593
1-(3-ethoxypropyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111063605
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
methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 60631959
5-[[5-(trifluoromethyl)-2-pyridinyl]amino]pentanamide
CID 114162427
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 1,1,3,3-tetramethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
The IUPAC name of 1,1,3,3-tetramethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide (CID 111063615) is 1,1,3,3-tetramethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide is CN(C)C(=NCCCNc1ccc(C(F)(F)F)cn1)N(C)C.I.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
The InChIKey is YNSNRPWMFSOSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5.HI/c1-21(2)13(22(3)4)19-9-5-8-18-12-7-6-11(10-20-12)14(15,16)17;/h6-7,10H,5,8-9H2,1-4H3,(H,18,20);1H.
What are the key properties of 1,1,3,3-tetramethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
1,1,3,3-tetramethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide has a molecular weight of 445.27 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111063615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).