1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine

C20H30FN5O — CID 111503219

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1cccc(F)c1)NCCCn1nc(C)cc1C
InChIInChI=1S/C20H30FN5O/c1-5-22-20(23-10-7-11-26-16(3)12-15(2)25-26)24-14-17(4)27-19-9-6-8-18(21)13-19/h6,8-9,12-13,17H,5,7,10-11,14H2,1-4H3,(H2,22,23,24)
InChIKeyYEJCYKOMZGMUQJ-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.05
Rot. Bonds9

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine (PubChem CID 111503219) has the molecular formula C20H30FN5O and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine
PubChem CID111503219
Molecular FormulaC20H30FN5O
Molecular Weight375.49 g/mol
Exact Mass375.24
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1cccc(F)c1)NCCCn1nc(C)cc1C
InChIInChI=1S/C20H30FN5O/c1-5-22-20(23-10-7-11-26-16(3)12-15(2)25-26)24-14-17(4)27-19-9-6-8-18(21)13-19/h6,8-9,12-13,17H,5,7,10-11,14H2,1-4H3,(H2,22,23,24)
InChIKeyYEJCYKOMZGMUQJ-UHFFFAOYSA-N
XLogP3.05
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.05
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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111502259
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111280338
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)guanidine
CID 111281015
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179237
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111280693
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111681991
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine
CID 111713928
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111764921
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111503332
ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111681853
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111681227
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine
CID 111278571

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine (CID 111503219) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine is CCN/C(=N\CC(C)Oc1cccc(F)c1)NCCCn1nc(C)cc1C.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine?
The InChIKey is YEJCYKOMZGMUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5O/c1-5-22-20(23-10-7-11-26-16(3)12-15(2)25-26)24-14-17(4)27-19-9-6-8-18(21)13-19/h6,8-9,12-13,17H,5,7,10-11,14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine has a molecular weight of 375.49 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine is sourced from PubChem (CID 111503219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).