1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H25F3IN5 — CID 109472076

IUPAC1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccn1CC(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C14H24F3N5.HI/c1-4-18-13(20-6-5-14(15,16)17)21-9-12-19-7-8-22(12)10-11(2)3;/h7-8,11H,4-6,9-10H2,1-3H3,(H2,18,20,21);1H
InChIKeyRNJKAYIMKDOUBY-UHFFFAOYSA-N
MW447.29 g/mol
LogP3.16
Rot. Bonds7

About 1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472076) has the molecular formula C14H25F3IN5 and a molecular weight of 447.29 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472076
Molecular FormulaC14H25F3IN5
Molecular Weight447.29 g/mol
Exact Mass447.11
IUPAC Name1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccn1CC(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C14H24F3N5.HI/c1-4-18-13(20-6-5-14(15,16)17)21-9-12-19-7-8-22(12)10-11(2)3;/h7-8,11H,4-6,9-10H2,1-3H3,(H2,18,20,21);1H
InChIKeyRNJKAYIMKDOUBY-UHFFFAOYSA-N
XLogP3.16
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111776909
1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111770853
1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111772531
1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111775325
2-[[N-ethyl-N'-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111775752
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111776248
2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1-propylguanidine;hydroiodide
CID 111818003
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 109493673
1-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473233
1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111775850
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111774629
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111771103

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472076) is 1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\Cc1nccn1CC(C)C)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is RNJKAYIMKDOUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N5.HI/c1-4-18-13(20-6-5-14(15,16)17)21-9-12-19-7-8-22(12)10-11(2)3;/h7-8,11H,4-6,9-10H2,1-3H3,(H2,18,20,21);1H.
What are the key properties of 1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 447.29 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).