1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C16H23F3IN3O — CID 111965878

IUPAC1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC1(CO)CC1.I
InChIInChI=1S/C16H22F3N3O.HI/c1-2-20-14(22-10-15(11-23)7-8-15)21-9-12-3-5-13(6-4-12)16(17,18)19;/h3-6,23H,2,7-11H2,1H3,(H2,20,21,22);1H
InChIKeyHYOTUWCXQCVYBY-UHFFFAOYSA-N
MW457.28 g/mol
LogP3.15
Rot. Bonds6

About 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111965878) has the molecular formula C16H23F3IN3O and a molecular weight of 457.28 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111965878
Molecular FormulaC16H23F3IN3O
Molecular Weight457.28 g/mol
Exact Mass457.08
IUPAC Name1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC1(CO)CC1.I
InChIInChI=1S/C16H22F3N3O.HI/c1-2-20-14(22-10-15(11-23)7-8-15)21-9-12-3-5-13(6-4-12)16(17,18)19;/h3-6,23H,2,7-11H2,1H3,(H2,20,21,22);1H
InChIKeyHYOTUWCXQCVYBY-UHFFFAOYSA-N
XLogP3.15
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 53.15
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111965879
1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111520937
1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420779
1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111604703
1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111965631
N-ethyl-2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111421175
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295552
1-cyclopentyl-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110990048
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 109477806
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111769435
1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111965623
1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421124

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111965878) is 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC1(CO)CC1.I.
What is the InChIKey of 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is HYOTUWCXQCVYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O.HI/c1-2-20-14(22-10-15(11-23)7-8-15)21-9-12-3-5-13(6-4-12)16(17,18)19;/h3-6,23H,2,7-11H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 457.28 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111965878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).