1-ethyl-3-prop-2-ynyl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine

C14H18F3N5 — CID 136921909

IUPAC1-ethyl-3-prop-2-ynyl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
SMILESC#CCN/C(=N/CCNc1ncccc1C(F)(F)F)NCC
InChIInChI=1S/C14H18F3N5/c1-3-7-21-13(18-4-2)22-10-9-20-12-11(14(15,16)17)6-5-8-19-12/h1,5-6,8H,4,7,9-10H2,2H3,(H,19,20)(H2,18,21,22)
InChIKeyGQQPCGXZPZCJEF-UHFFFAOYSA-N
MW313.33 g/mol
LogP1.70
Rot. Bonds6

About 1-ethyl-3-prop-2-ynyl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine

1-ethyl-3-prop-2-ynyl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine (PubChem CID 136921909) has the molecular formula C14H18F3N5 and a molecular weight of 313.33 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-ynyl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-prop-2-ynyl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
PubChem CID136921909
Molecular FormulaC14H18F3N5
Molecular Weight313.33 g/mol
Exact Mass313.15
IUPAC Name1-ethyl-3-prop-2-ynyl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
SMILESC#CCN/C(=N/CCNc1ncccc1C(F)(F)F)NCC
InChIInChI=1S/C14H18F3N5/c1-3-7-21-13(18-4-2)22-10-9-20-12-11(14(15,16)17)6-5-8-19-12/h1,5-6,8H,4,7,9-10H2,2H3,(H,19,20)(H2,18,21,22)
InChIKeyGQQPCGXZPZCJEF-UHFFFAOYSA-N
XLogP1.70
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.70
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(2-thiophen-2-ylethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111350514
2-(3-ethoxypropyl)-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111223842
2-benzyl-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 110953064
ethyl 4-[[N-ethyl-N'-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329029
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 110937755
1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111650669
N-ethyl-4-pyridin-2-yl-N'-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]piperazine-1-carboximidamide
CID 111220649
N-ethyl-3-(trifluoromethyl)pyridin-2-amine
CID 23541253
N-pent-4-ynyl-3-(trifluoromethyl)pyridin-2-amine
CID 103704435
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111534697
2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136922099
1-butan-2-yl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 110920589

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-prop-2-ynyl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
The IUPAC name of 1-ethyl-3-prop-2-ynyl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine (CID 136921909) is 1-ethyl-3-prop-2-ynyl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-prop-2-ynyl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-prop-2-ynyl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine is C#CCN/C(=N/CCNc1ncccc1C(F)(F)F)NCC.
What is the InChIKey of 1-ethyl-3-prop-2-ynyl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
The InChIKey is GQQPCGXZPZCJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5/c1-3-7-21-13(18-4-2)22-10-9-20-12-11(14(15,16)17)6-5-8-19-12/h1,5-6,8H,4,7,9-10H2,2H3,(H,19,20)(H2,18,21,22).
What are the key properties of 1-ethyl-3-prop-2-ynyl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
1-ethyl-3-prop-2-ynyl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine has a molecular weight of 313.33 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-2-ynyl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine is sourced from PubChem (CID 136921909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).