1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine

C13H18Cl2F3N5 — CID 109472957

IUPAC1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCNc1ncc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2F3N5/c1-2-19-12(21-4-3-13(16,17)18)22-6-5-20-11-10(15)7-9(14)8-23-11/h7-8H,2-6H2,1H3,(H,20,23)(H2,19,21,22)
InChIKeyXTRARJIWJSXFKJ-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.31
Rot. Bonds7

About 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine

1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472957) has the molecular formula C13H18Cl2F3N5 and a molecular weight of 372.22 g/mol. Its IUPAC name is 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472957
Molecular FormulaC13H18Cl2F3N5
Molecular Weight372.22 g/mol
Exact Mass371.09
IUPAC Name1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCNc1ncc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2F3N5/c1-2-19-12(21-4-3-13(16,17)18)22-6-5-20-11-10(15)7-9(14)8-23-11/h7-8H,2-6H2,1H3,(H,20,23)(H2,19,21,22)
InChIKeyXTRARJIWJSXFKJ-UHFFFAOYSA-N
XLogP3.31
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.31
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

3-[[[2-[(3,5-dichloro-2-pyridinyl)amino]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942200
2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136922099
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111405856
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972073
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651128
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969026
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929808
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-propylguanidine
CID 111063524
2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698502
3,5-dichloro-N-propylpyridin-2-amine
CID 30058037
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111987827

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (CID 109472957) is 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NCCNc1ncc(Cl)cc1Cl.
What is the InChIKey of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is XTRARJIWJSXFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2F3N5/c1-2-19-12(21-4-3-13(16,17)18)22-6-5-20-11-10(15)7-9(14)8-23-11/h7-8H,2-6H2,1H3,(H,20,23)(H2,19,21,22).
What are the key properties of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 372.22 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).