1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine

C19H31FN4O — CID 111683960

IUPAC1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1F)NCC1CCN(C)CC1
InChIInChI=1S/C19H31FN4O/c1-4-21-19(23-14-16-9-11-24(3)12-10-16)22-13-15(2)25-18-8-6-5-7-17(18)20/h5-8,15-16H,4,9-14H2,1-3H3,(H2,21,22,23)
InChIKeyYPEONVIXFAWHJU-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.49
Rot. Bonds7

About 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine

1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine (PubChem CID 111683960) has the molecular formula C19H31FN4O and a molecular weight of 350.48 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine
PubChem CID111683960
Molecular FormulaC19H31FN4O
Molecular Weight350.48 g/mol
Exact Mass350.25
IUPAC Name1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1F)NCC1CCN(C)CC1
InChIInChI=1S/C19H31FN4O/c1-4-21-19(23-14-16-9-11-24(3)12-10-16)22-13-15(2)25-18-8-6-5-7-17(18)20/h5-8,15-16H,4,9-14H2,1-3H3,(H2,21,22,23)
InChIKeyYPEONVIXFAWHJU-UHFFFAOYSA-N
XLogP2.49
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.49
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-(4-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111677844
2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111521823
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111682326
1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111684317
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111684528
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(4-fluorophenoxy)propyl]guanidine
CID 111677812
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111677829
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111684504
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111903073
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111684470
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111685068
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111903072

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine (CID 111683960) is 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine is CCN/C(=N\CC(C)Oc1ccccc1F)NCC1CCN(C)CC1.
What is the InChIKey of 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine?
The InChIKey is YPEONVIXFAWHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O/c1-4-21-19(23-14-16-9-11-24(3)12-10-16)22-13-15(2)25-18-8-6-5-7-17(18)20/h5-8,15-16H,4,9-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine?
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine has a molecular weight of 350.48 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111683960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).