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

C18H22F3N5 — CID 110953064

IUPAC2-benzyl-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCNc1ncccc1C(F)(F)F
InChIInChI=1S/C18H22F3N5/c1-2-22-17(26-13-14-7-4-3-5-8-14)25-12-11-24-16-15(18(19,20)21)9-6-10-23-16/h3-10H,2,11-13H2,1H3,(H,23,24)(H2,22,25,26)
InChIKeyPIQIJCPYKQPXCT-UHFFFAOYSA-N
MW365.40 g/mol
LogP3.27
Rot. Bonds7

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

2-benzyl-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine (PubChem CID 110953064) has the molecular formula C18H22F3N5 and a molecular weight of 365.40 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
PubChem CID110953064
Molecular FormulaC18H22F3N5
Molecular Weight365.40 g/mol
Exact Mass365.18
IUPAC Name2-benzyl-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCNc1ncccc1C(F)(F)F
InChIInChI=1S/C18H22F3N5/c1-2-22-17(26-13-14-7-4-3-5-8-14)25-12-11-24-16-15(18(19,20)21)9-6-10-23-16/h3-10H,2,11-13H2,1H3,(H,23,24)(H2,22,25,26)
InChIKeyPIQIJCPYKQPXCT-UHFFFAOYSA-N
XLogP3.27
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.27
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

1-ethyl-2-(furan-2-ylmethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 110937755
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111850973
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111534697
2-(3-ethoxypropyl)-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111223842
1-ethyl-2-(2-thiophen-2-ylethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111350514
1-ethyl-3-prop-2-ynyl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 136921909
1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111650669
2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine
CID 111758662
N-ethyl-3-(trifluoromethyl)pyridin-2-amine
CID 23541253
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111362643
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111420027
N-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide
CID 111385124

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
The IUPAC name of 2-benzyl-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine (CID 110953064) is 2-benzyl-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
The canonical SMILES for 2-benzyl-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine is CCN/C(=N\Cc1ccccc1)NCCNc1ncccc1C(F)(F)F.
What is the InChIKey of 2-benzyl-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
The InChIKey is PIQIJCPYKQPXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5/c1-2-22-17(26-13-14-7-4-3-5-8-14)25-12-11-24-16-15(18(19,20)21)9-6-10-23-16/h3-10H,2,11-13H2,1H3,(H,23,24)(H2,22,25,26).
What are the key properties of 2-benzyl-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
2-benzyl-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine has a molecular weight of 365.40 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine is sourced from PubChem (CID 110953064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).