1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine

C21H33FN4O — CID 110958915

IUPAC1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NC1CCCCC1
InChIInChI=1S/C21H33FN4O/c1-2-23-21(25-17-6-4-3-5-7-17)24-15-16-8-9-20(19(22)14-16)26-12-10-18(27)11-13-26/h8-9,14,17-18,27H,2-7,10-13,15H2,1H3,(H2,23,24,25)
InChIKeyDZCSZZKIRJVHFX-UHFFFAOYSA-N
MW376.52 g/mol
LogP3.17
Rot. Bonds5

About 1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine

1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine (PubChem CID 110958915) has the molecular formula C21H33FN4O and a molecular weight of 376.52 g/mol. Its IUPAC name is 1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
PubChem CID110958915
Molecular FormulaC21H33FN4O
Molecular Weight376.52 g/mol
Exact Mass376.26
IUPAC Name1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NC1CCCCC1
InChIInChI=1S/C21H33FN4O/c1-2-23-21(25-17-6-4-3-5-7-17)24-15-16-8-9-20(19(22)14-16)26-12-10-18(27)11-13-26/h8-9,14,17-18,27H,2-7,10-13,15H2,1H3,(H2,23,24,25)
InChIKeyDZCSZZKIRJVHFX-UHFFFAOYSA-N
XLogP3.17
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-cyclopentyl-3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine
CID 110992219
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111127328
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530727
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110982547
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204241
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136328
N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956499
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 111316154
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371367
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 111248411
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 111209374
1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111321735

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine (CID 110958915) is 1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is DZCSZZKIRJVHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O/c1-2-23-21(25-17-6-4-3-5-7-17)24-15-16-8-9-20(19(22)14-16)26-12-10-18(27)11-13-26/h8-9,14,17-18,27H,2-7,10-13,15H2,1H3,(H2,23,24,25).
What are the key properties of 1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine?
1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 376.52 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 110958915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).