1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine

C20H33FN4 — CID 111782802

IUPAC1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\CCC1CCN(CC)CC1)NCCc1ccc(F)cc1
InChIInChI=1S/C20H33FN4/c1-3-22-20(23-13-9-17-5-7-19(21)8-6-17)24-14-10-18-11-15-25(4-2)16-12-18/h5-8,18H,3-4,9-16H2,1-2H3,(H2,22,23,24)
InChIKeyFMJDWZKIVUWUJS-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.05
Rot. Bonds8

About 1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine

1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine (PubChem CID 111782802) has the molecular formula C20H33FN4 and a molecular weight of 348.51 g/mol. Its IUPAC name is 1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine
PubChem CID111782802
Molecular FormulaC20H33FN4
Molecular Weight348.51 g/mol
Exact Mass348.27
IUPAC Name1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\CCC1CCN(CC)CC1)NCCc1ccc(F)cc1
InChIInChI=1S/C20H33FN4/c1-3-22-20(23-13-9-17-5-7-19(21)8-6-17)24-14-10-18-11-15-25(4-2)16-12-18/h5-8,18H,3-4,9-16H2,1-2H3,(H2,22,23,24)
InChIKeyFMJDWZKIVUWUJS-UHFFFAOYSA-N
XLogP3.05
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111781405
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111229398
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968431
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111229917
2-(2-cyclopropylethyl)-1-ethyl-3-(2-phenylethyl)guanidine
CID 111604893
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111783136
1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111787423
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968855
1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine
CID 110924914
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111229337
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295771
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231746

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine (CID 111782802) is 1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine is CCN/C(=N\CCC1CCN(CC)CC1)NCCc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine?
The InChIKey is FMJDWZKIVUWUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4/c1-3-22-20(23-13-9-17-5-7-19(21)8-6-17)24-14-10-18-11-15-25(4-2)16-12-18/h5-8,18H,3-4,9-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine?
1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine has a molecular weight of 348.51 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 111782802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).