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

C19H27FN4O2 — CID 119149935

IUPAC1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cc(F)cc2c1OCOC2)NC1CCN(C2CC2)C1
InChIInChI=1S/C19H27FN4O2/c1-21-19(23-16-5-7-24(10-16)17-2-3-17)22-6-4-13-8-15(20)9-14-11-25-12-26-18(13)14/h8-9,16-17H,2-7,10-12H2,1H3,(H2,21,22,23)
InChIKeyAGRHLSXZAKQBRW-UHFFFAOYSA-N
MW362.45 g/mol
LogP1.64
Rot. Bonds5

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

1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine (PubChem CID 119149935) has the molecular formula C19H27FN4O2 and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
PubChem CID119149935
Molecular FormulaC19H27FN4O2
Molecular Weight362.45 g/mol
Exact Mass362.21
IUPAC Name1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cc(F)cc2c1OCOC2)NC1CCN(C2CC2)C1
InChIInChI=1S/C19H27FN4O2/c1-21-19(23-16-5-7-24(10-16)17-2-3-17)22-6-4-13-8-15(20)9-14-11-25-12-26-18(13)14/h8-9,16-17H,2-7,10-12H2,1H3,(H2,21,22,23)
InChIKeyAGRHLSXZAKQBRW-UHFFFAOYSA-N
XLogP1.64
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.64
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-cyclopentylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
CID 119150568
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-(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-(2-methylcyclopropyl)guanidine
CID 111962985
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-(cyclohexylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119130299
1-(3-ethoxypropyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
CID 111223147
1-(4-ethoxybutyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
CID 111945669
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610982
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111691157

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine (CID 119149935) is 1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine is C/N=C(\NCCc1cc(F)cc2c1OCOC2)NC1CCN(C2CC2)C1.
What is the InChIKey of 1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine?
The InChIKey is AGRHLSXZAKQBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O2/c1-21-19(23-16-5-7-24(10-16)17-2-3-17)22-6-4-13-8-15(20)9-14-11-25-12-26-18(13)14/h8-9,16-17H,2-7,10-12H2,1H3,(H2,21,22,23).
What are the key properties of 1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine?
1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine has a molecular weight of 362.45 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 119149935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).