1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine

C15H20F3N5 — CID 109472421

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C15H20F3N5/c1-2-19-14(21-10-8-15(16,17)18)20-9-7-13-22-11-5-3-4-6-12(11)23-13/h3-6H,2,7-10H2,1H3,(H,22,23)(H2,19,20,21)
InChIKeyUTNOFOUNLQZOBG-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.61
Rot. Bonds6

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472421) has the molecular formula C15H20F3N5 and a molecular weight of 327.35 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472421
Molecular FormulaC15H20F3N5
Molecular Weight327.35 g/mol
Exact Mass327.17
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C15H20F3N5/c1-2-19-14(21-10-8-15(16,17)18)20-9-7-13-22-11-5-3-4-6-12(11)23-13/h3-6H,2,7-10H2,1H3,(H,22,23)(H2,19,20,21)
InChIKeyUTNOFOUNLQZOBG-UHFFFAOYSA-N
XLogP2.61
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914745
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978308
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111222604
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine
CID 111342749
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945606
3-[[[2-(1H-benzimidazol-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide
CID 111942099
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005717
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267448
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191967
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689727
2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110965957
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532315

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (CID 109472421) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is UTNOFOUNLQZOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5/c1-2-19-14(21-10-8-15(16,17)18)20-9-7-13-22-11-5-3-4-6-12(11)23-13/h3-6H,2,7-10H2,1H3,(H,22,23)(H2,19,20,21).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 327.35 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).