1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C16H23F3IN3O — CID 111870928

IUPAC1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NC1CC1C.I
InChIInChI=1S/C16H22F3N3O.HI/c1-3-20-15(22-14-8-11(14)2)21-9-12-4-6-13(7-5-12)23-10-16(17,18)19;/h4-7,11,14H,3,8-10H2,1-2H3,(H2,20,21,22);1H
InChIKeyJCBJJQPALPISQR-UHFFFAOYSA-N
MW457.28 g/mol
LogP3.71
Rot. Bonds6

About 1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111870928) has the molecular formula C16H23F3IN3O and a molecular weight of 457.28 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111870928
Molecular FormulaC16H23F3IN3O
Molecular Weight457.28 g/mol
Exact Mass457.08
IUPAC Name1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NC1CC1C.I
InChIInChI=1S/C16H22F3N3O.HI/c1-3-20-15(22-14-8-11(14)2)21-9-12-4-6-13(7-5-12)23-10-16(17,18)19;/h4-7,11,14H,3,8-10H2,1-2H3,(H2,20,21,22);1H
InChIKeyJCBJJQPALPISQR-UHFFFAOYSA-N
XLogP3.71
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 53.71
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-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methylcyclopropyl)guanidine
CID 111182219
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111233190
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine
CID 111961455
1-ethyl-3-(2-methoxyethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110939893
N-ethyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111961032
1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111962290
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111960974
1-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111870920
1-ethyl-3-[(E)-pent-3-enyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111587757
1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111872072
tert-butyl N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111872665
2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365748

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111870928) is 1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NC1CC1C.I.
What is the InChIKey of 1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is JCBJJQPALPISQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O.HI/c1-3-20-15(22-14-8-11(14)2)21-9-12-4-6-13(7-5-12)23-10-16(17,18)19;/h4-7,11,14H,3,8-10H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 457.28 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111870928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).