1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide

C16H25ClF3IN4 — CID 111838916

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN(C)CC(F)(F)F)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C16H24ClF3N4.HI/c1-3-21-15(23-9-10-24(2)12-16(18,19)20)22-8-7-13-5-4-6-14(17)11-13;/h4-6,11H,3,7-10,12H2,1-2H3,(H2,21,22,23);1H
InChIKeyANQJBZHSMSFDJK-UHFFFAOYSA-N
MW492.76 g/mol
LogP3.55
Rot. Bonds8

About 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111838916) has the molecular formula C16H25ClF3IN4 and a molecular weight of 492.76 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
PubChem CID111838916
Molecular FormulaC16H25ClF3IN4
Molecular Weight492.76 g/mol
Exact Mass492.08
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN(C)CC(F)(F)F)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C16H24ClF3N4.HI/c1-3-21-15(23-9-10-24(2)12-16(18,19)20)22-8-7-13-5-4-6-14(17)11-13;/h4-6,11H,3,7-10,12H2,1-2H3,(H2,21,22,23);1H
InChIKeyANQJBZHSMSFDJK-UHFFFAOYSA-N
XLogP3.55
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.76
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111839446
2-benzyl-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111546176
2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111358554
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295944
1-tert-butyl-2-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110966543
1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192909
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111613926
1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111652399
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111396279
2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111394956
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501577
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778760

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (CID 111838916) is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is CCN/C(=N\CCN(C)CC(F)(F)F)NCCc1cccc(Cl)c1.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is ANQJBZHSMSFDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClF3N4.HI/c1-3-21-15(23-9-10-24(2)12-16(18,19)20)22-8-7-13-5-4-6-14(17)11-13;/h4-6,11H,3,7-10,12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 492.76 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111838916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).