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

C21H31FN4O2 — CID 119150760

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)cc2c1OCOC2)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C21H31FN4O2/c1-2-23-21(25-18-7-8-26(12-18)19-5-3-4-6-19)24-11-15-9-17(22)10-16-13-27-14-28-20(15)16/h9-10,18-19H,2-8,11-14H2,1H3,(H2,23,24,25)
InChIKeyOBEZSPQQLNNYBQ-UHFFFAOYSA-N
MW390.50 g/mol
LogP2.76
Rot. Bonds5

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

1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine (PubChem CID 119150760) has the molecular formula C21H31FN4O2 and a molecular weight of 390.50 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine
PubChem CID119150760
Molecular FormulaC21H31FN4O2
Molecular Weight390.50 g/mol
Exact Mass390.24
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)cc2c1OCOC2)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C21H31FN4O2/c1-2-23-21(25-18-7-8-26(12-18)19-5-3-4-6-19)24-11-15-9-17(22)10-16-13-27-14-28-20(15)16/h9-10,18-19H,2-8,11-14H2,1H3,(H2,23,24,25)
InChIKeyOBEZSPQQLNNYBQ-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
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'}

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Related Compounds

1-(1-cyclopropylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
CID 119150322
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
CID 119150568
1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
CID 119149935
1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine
CID 111255619
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111919032
2-benzyl-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111918453
N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 119130063
N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119142782
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111919787
1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 111919791
1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111920170
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111919503

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine (CID 119150760) is 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine is CCN/C(=N\Cc1cc(F)cc2c1OCOC2)NC1CCN(C2CCCC2)C1.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine?
The InChIKey is OBEZSPQQLNNYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O2/c1-2-23-21(25-18-7-8-26(12-18)19-5-3-4-6-19)24-11-15-9-17(22)10-16-13-27-14-28-20(15)16/h9-10,18-19H,2-8,11-14H2,1H3,(H2,23,24,25).
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine?
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine has a molecular weight of 390.50 g/mol, XLogP of 2.76, 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-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine is sourced from PubChem (CID 119150760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).