1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine

C21H31FN4O2 — CID 119150568

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cc(F)cc2c1OCOC2)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C21H31FN4O2/c1-23-21(25-18-7-9-26(12-18)19-4-2-3-5-19)24-8-6-15-10-17(22)11-16-13-27-14-28-20(15)16/h10-11,18-19H,2-9,12-14H2,1H3,(H2,23,24,25)
InChIKeyWRJDWMUKQUXYOK-UHFFFAOYSA-N
MW390.50 g/mol
LogP2.42
Rot. Bonds5

About 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine

1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine (PubChem CID 119150568) has the molecular formula C21H31FN4O2 and a molecular weight of 390.50 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
PubChem CID119150568
Molecular FormulaC21H31FN4O2
Molecular Weight390.50 g/mol
Exact Mass390.24
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cc(F)cc2c1OCOC2)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C21H31FN4O2/c1-23-21(25-18-7-9-26(12-18)19-4-2-3-5-19)24-8-6-15-10-17(22)11-16-13-27-14-28-20(15)16/h10-11,18-19H,2-9,12-14H2,1H3,(H2,23,24,25)
InChIKeyWRJDWMUKQUXYOK-UHFFFAOYSA-N
XLogP2.42
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
CID 119149935
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine
CID 119150760
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019626
1-(1-cyclopropylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
CID 119150322
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962985
1-(cyclohexylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119130299
1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119151396
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728512
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109395124
1-(3-ethoxypropyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
CID 111223147
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109395123
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394166

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine (CID 119150568) is 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine is C/N=C(\NCCc1cc(F)cc2c1OCOC2)NC1CCN(C2CCCC2)C1.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine?
The InChIKey is WRJDWMUKQUXYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O2/c1-23-21(25-18-7-9-26(12-18)19-4-2-3-5-19)24-8-6-15-10-17(22)11-16-13-27-14-28-20(15)16/h10-11,18-19H,2-9,12-14H2,1H3,(H2,23,24,25).
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine?
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine has a molecular weight of 390.50 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 119150568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).