1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide

C17H27FIN3O — CID 111998892

IUPAC1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCC1(O)CCCCC1.I
InChIInChI=1S/C17H26FN3O.HI/c1-2-19-16(20-12-14-7-6-8-15(18)11-14)21-13-17(22)9-4-3-5-10-17;/h6-8,11,22H,2-5,9-10,12-13H2,1H3,(H2,19,20,21);1H
InChIKeyWWXUJMGXQNRQRY-UHFFFAOYSA-N
MW435.33 g/mol
LogP3.19
Rot. Bonds5

About 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111998892) has the molecular formula C17H27FIN3O and a molecular weight of 435.33 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111998892
Molecular FormulaC17H27FIN3O
Molecular Weight435.33 g/mol
Exact Mass435.12
IUPAC Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCC1(O)CCCCC1.I
InChIInChI=1S/C17H26FN3O.HI/c1-2-19-16(20-12-14-7-6-8-15(18)11-14)21-13-17(22)9-4-3-5-10-17;/h6-8,11,22H,2-5,9-10,12-13H2,1H3,(H2,19,20,21);1H
InChIKeyWWXUJMGXQNRQRY-UHFFFAOYSA-N
XLogP3.19
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 53.19
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-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111998930
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111998893
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111999558
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111232420
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111231398
2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 110952204
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111997976
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111200832
1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181906
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 109446622
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111999766
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111997741

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide (CID 111998892) is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(F)c1)NCC1(O)CCCCC1.I.
What is the InChIKey of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is WWXUJMGXQNRQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O.HI/c1-2-19-16(20-12-14-7-6-8-15(18)11-14)21-13-17(22)9-4-3-5-10-17;/h6-8,11,22H,2-5,9-10,12-13H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 435.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111998892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).