1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine

C16H26F3N5 — CID 110944262

IUPAC1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
SMILESCCN/C(=N\CCCNc1ccc(C(F)(F)F)cn1)NC(C)CC
InChIInChI=1S/C16H26F3N5/c1-4-12(3)24-15(20-5-2)22-10-6-9-21-14-8-7-13(11-23-14)16(17,18)19/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,21,23)(H2,20,22,24)
InChIKeyIPOWYFUOOMLGKK-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.26
Rot. Bonds8

About 1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine

1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine (PubChem CID 110944262) has the molecular formula C16H26F3N5 and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
PubChem CID110944262
Molecular FormulaC16H26F3N5
Molecular Weight345.41 g/mol
Exact Mass345.21
IUPAC Name1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
SMILESCCN/C(=N\CCCNc1ccc(C(F)(F)F)cn1)NC(C)CC
InChIInChI=1S/C16H26F3N5/c1-4-12(3)24-15(20-5-2)22-10-6-9-21-14-8-7-13(11-23-14)16(17,18)19/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,21,23)(H2,20,22,24)
InChIKeyIPOWYFUOOMLGKK-UHFFFAOYSA-N
XLogP3.26
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.26
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'}

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Related Compounds

2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 47083315
1,1,3,3-tetramethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111063615
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 110944024
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111606194
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 109439347
1-tert-butyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111063597
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 111524218
1-(3-ethoxypropyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111063605
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 111663477
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
N-(2-methylbutyl)-5-(trifluoromethyl)pyridin-2-amine
CID 62693316

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine (CID 110944262) is 1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine is CCN/C(=N\CCCNc1ccc(C(F)(F)F)cn1)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine?
The InChIKey is IPOWYFUOOMLGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N5/c1-4-12(3)24-15(20-5-2)22-10-6-9-21-14-8-7-13(11-23-14)16(17,18)19/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,21,23)(H2,20,22,24).
What are the key properties of 1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine?
1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine has a molecular weight of 345.41 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine is sourced from PubChem (CID 110944262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).