1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-fluorophenoxy)butyl]guanidine

C21H33FN4O — CID 109476305

IUPAC1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-fluorophenoxy)butyl]guanidine
SMILESCCN/C(=N\CC(CC)Oc1cccc(F)c1)NCC1CCN(C2CC2)C1
InChIInChI=1S/C21H33FN4O/c1-3-19(27-20-7-5-6-17(22)12-20)14-25-21(23-4-2)24-13-16-10-11-26(15-16)18-8-9-18/h5-7,12,16,18-19H,3-4,8-11,13-15H2,1-2H3,(H2,23,24,25)
InChIKeyGLSDKFQIUZFRMQ-UHFFFAOYSA-N
MW376.52 g/mol
LogP3.02
Rot. Bonds9

About 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-fluorophenoxy)butyl]guanidine

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-fluorophenoxy)butyl]guanidine (PubChem CID 109476305) has the molecular formula C21H33FN4O and a molecular weight of 376.52 g/mol. Its IUPAC name is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-fluorophenoxy)butyl]guanidine.

Molecular Properties

Compound Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-fluorophenoxy)butyl]guanidine
PubChem CID109476305
Molecular FormulaC21H33FN4O
Molecular Weight376.52 g/mol
Exact Mass376.26
IUPAC Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-fluorophenoxy)butyl]guanidine
SMILESCCN/C(=N\CC(CC)Oc1cccc(F)c1)NCC1CCN(C2CC2)C1
InChIInChI=1S/C21H33FN4O/c1-3-19(27-20-7-5-6-17(22)12-20)14-25-21(23-4-2)24-13-16-10-11-26(15-16)18-8-9-18/h5-7,12,16,18-19H,3-4,8-11,13-15H2,1-2H3,(H2,23,24,25)
InChIKeyGLSDKFQIUZFRMQ-UHFFFAOYSA-N
XLogP3.02
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109476300
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine
CID 109476349
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679055
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(4-fluorophenoxy)propyl]guanidine
CID 111677812
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682034
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111681721
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-methoxyethyl)guanidine
CID 109475869
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
CID 111659164
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 109475994
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 109475755
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 109476156
methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 109476140

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-fluorophenoxy)butyl]guanidine?
The IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-fluorophenoxy)butyl]guanidine (CID 109476305) is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-fluorophenoxy)butyl]guanidine.
What is the SMILES notation for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-fluorophenoxy)butyl]guanidine?
The canonical SMILES for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-fluorophenoxy)butyl]guanidine is CCN/C(=N\CC(CC)Oc1cccc(F)c1)NCC1CCN(C2CC2)C1.
What is the InChIKey of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-fluorophenoxy)butyl]guanidine?
The InChIKey is GLSDKFQIUZFRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O/c1-3-19(27-20-7-5-6-17(22)12-20)14-25-21(23-4-2)24-13-16-10-11-26(15-16)18-8-9-18/h5-7,12,16,18-19H,3-4,8-11,13-15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-fluorophenoxy)butyl]guanidine?
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-fluorophenoxy)butyl]guanidine has a molecular weight of 376.52 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-fluorophenoxy)butyl]guanidine is sourced from PubChem (CID 109476305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).