1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine

C24H31FN4O2 — CID 111316154

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NC1CCOc2ccccc21
InChIInChI=1S/C24H31FN4O2/c1-2-26-24(28-21-11-14-31-23-6-4-3-5-19(21)23)27-16-17-7-8-22(20(25)15-17)29-12-9-18(30)10-13-29/h3-8,15,18,21,30H,2,9-14,16H2,1H3,(H2,26,27,28)
InChIKeyHSKGLFUDCNBJCW-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.37
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111316154) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
PubChem CID111316154
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NC1CCOc2ccccc21
InChIInChI=1S/C24H31FN4O2/c1-2-26-24(28-21-11-14-31-23-6-4-3-5-19(21)23)27-16-17-7-8-22(20(25)15-17)29-12-9-18(30)10-13-29/h3-8,15,18,21,30H,2,9-14,16H2,1H3,(H2,26,27,28)
InChIKeyHSKGLFUDCNBJCW-UHFFFAOYSA-N
XLogP3.37
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 110958915
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-(2-phenylethyl)guanidine;hydroiodide
CID 111136328
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-(3-methylsulfanylcyclopentyl)guanidine
CID 111530727
2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine
CID 111316022
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 111248411
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-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204241
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111173808
1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111321735
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylguanidine
CID 111367917

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine (CID 111316154) is 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is HSKGLFUDCNBJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-2-26-24(28-21-11-14-31-23-6-4-3-5-19(21)23)27-16-17-7-8-22(20(25)15-17)29-12-9-18(30)10-13-29/h3-8,15,18,21,30H,2,9-14,16H2,1H3,(H2,26,27,28).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 426.54 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111316154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).