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

C19H28FN5O — CID 111684504

IUPAC1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1F)NCCCc1cnn(C)c1
InChIInChI=1S/C19H28FN5O/c1-4-21-19(22-11-7-8-16-13-24-25(3)14-16)23-12-15(2)26-18-10-6-5-9-17(18)20/h5-6,9-10,13-15H,4,7-8,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyICRNJGAARZWSII-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.51
Rot. Bonds9

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

1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111684504) has the molecular formula C19H28FN5O and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111684504
Molecular FormulaC19H28FN5O
Molecular Weight361.47 g/mol
Exact Mass361.23
IUPAC Name1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1F)NCCCc1cnn(C)c1
InChIInChI=1S/C19H28FN5O/c1-4-21-19(22-11-7-8-16-13-24-25(3)14-16)23-12-15(2)26-18-10-6-5-9-17(18)20/h5-6,9-10,13-15H,4,7-8,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyICRNJGAARZWSII-UHFFFAOYSA-N
XLogP2.51
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111686584
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111684470
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine
CID 111684134
1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111690640
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111685107
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555337
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404435
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111684528
1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111684317
N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111684644
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111683960
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111132089

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111684504) is 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine is CCN/C(=N\CC(C)Oc1ccccc1F)NCCCc1cnn(C)c1.
What is the InChIKey of 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is ICRNJGAARZWSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5O/c1-4-21-19(22-11-7-8-16-13-24-25(3)14-16)23-12-15(2)26-18-10-6-5-9-17(18)20/h5-6,9-10,13-15H,4,7-8,11-12H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 361.47 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111684504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).