1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylguanidine

C24H31FN4O3 — CID 111367917

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H31FN4O3/c1-3-26-24(28(2)15-18-5-7-22-23(13-18)32-16-31-22)27-14-17-4-6-21(20(25)12-17)29-10-8-19(30)9-11-29/h4-7,12-13,19,30H,3,8-11,14-16H2,1-2H3,(H,26,27)
InChIKeyWJORAMXEAXHFOG-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.11
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylguanidine

1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylguanidine (PubChem CID 111367917) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylguanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylguanidine
PubChem CID111367917
Molecular FormulaC24H31FN4O3
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H31FN4O3/c1-3-26-24(28(2)15-18-5-7-22-23(13-18)32-16-31-22)27-14-17-4-6-21(20(25)12-17)29-10-8-19(30)9-11-29/h4-7,12-13,19,30H,3,8-11,14-16H2,1-2H3,(H,26,27)
InChIKeyWJORAMXEAXHFOG-UHFFFAOYSA-N
XLogP3.11
TPSA69.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307665
3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111272584
3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine
CID 111419437
3-benzyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1,1-dimethylguanidine
CID 111068451
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111127328
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
2-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1,1-dimethylguanidine;hydroiodide
CID 111845964
3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381923
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-prop-2-enylguanidine
CID 110982547
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 111248411

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylguanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylguanidine (CID 111367917) is 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylguanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylguanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylguanidine is CCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylguanidine?
The InChIKey is WJORAMXEAXHFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3/c1-3-26-24(28(2)15-18-5-7-22-23(13-18)32-16-31-22)27-14-17-4-6-21(20(25)12-17)29-10-8-19(30)9-11-29/h4-7,12-13,19,30H,3,8-11,14-16H2,1-2H3,(H,26,27).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylguanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylguanidine has a molecular weight of 442.54 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylguanidine is sourced from PubChem (CID 111367917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).