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

C17H26FN3O — CID 111998893

IUPAC1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCC1(O)CCCCC1
InChIInChI=1S/C17H26FN3O/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)
InChIKeyRQXOEQYLERKSRG-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.58
Rot. Bonds5

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

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine (PubChem CID 111998893) has the molecular formula C17H26FN3O and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine
PubChem CID111998893
Molecular FormulaC17H26FN3O
Molecular Weight307.41 g/mol
Exact Mass307.21
IUPAC Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCC1(O)CCCCC1
InChIInChI=1S/C17H26FN3O/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)
InChIKeyRQXOEQYLERKSRG-UHFFFAOYSA-N
XLogP2.58
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.58
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'}

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Related Compounds

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111998892
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111998930
2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 110952204
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
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
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111997741
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine (CID 111998893) is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine is CCN/C(=N\Cc1cccc(F)c1)NCC1(O)CCCCC1.
What is the InChIKey of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine?
The InChIKey is RQXOEQYLERKSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O/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).
What are the key properties of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine?
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine has a molecular weight of 307.41 g/mol, XLogP of 2.58, 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 is sourced from PubChem (CID 111998893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).