1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

C18H25F2N5O — CID 111656054

IUPAC1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCc1cc(F)cc(F)c1
InChIInChI=1S/C18H25F2N5O/c1-4-21-17(22-6-5-13-7-15(19)9-16(20)8-13)23-12-18(2,26)14-10-24-25(3)11-14/h7-11,26H,4-6,12H2,1-3H3,(H2,21,22,23)
InChIKeyXJTLXLCNBXCDBW-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.70
Rot. Bonds7

About 1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111656054) has the molecular formula C18H25F2N5O and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111656054
Molecular FormulaC18H25F2N5O
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCc1cc(F)cc(F)c1
InChIInChI=1S/C18H25F2N5O/c1-4-21-17(22-6-5-13-7-15(19)9-16(20)8-13)23-12-18(2,26)14-10-24-25(3)11-14/h7-11,26H,4-6,12H2,1-3H3,(H2,21,22,23)
InChIKeyXJTLXLCNBXCDBW-UHFFFAOYSA-N
XLogP1.70
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.70
H-Bond Donors ≤ 53
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-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657045
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655945
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655675
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656308
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657097
1-(3-anilinopropyl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656950
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111656533
1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656344
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111655424
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111656448
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657087
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 109393497

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111656054) is 1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCc1cc(F)cc(F)c1.
What is the InChIKey of 1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is XJTLXLCNBXCDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N5O/c1-4-21-17(22-6-5-13-7-15(19)9-16(20)8-13)23-12-18(2,26)14-10-24-25(3)11-14/h7-11,26H,4-6,12H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 365.43 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111656054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).