1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine

C20H33FN4 — CID 111789134

IUPAC1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine
SMILESCCCCN/C(=N/CC1CCN(Cc2ccccc2F)CC1)NCC
InChIInChI=1S/C20H33FN4/c1-3-5-12-23-20(22-4-2)24-15-17-10-13-25(14-11-17)16-18-8-6-7-9-19(18)21/h6-9,17H,3-5,10-16H2,1-2H3,(H2,22,23,24)
InChIKeySYIZNWRHHLIIFJ-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.39
Rot. Bonds8

About 1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine

1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine (PubChem CID 111789134) has the molecular formula C20H33FN4 and a molecular weight of 348.51 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine
PubChem CID111789134
Molecular FormulaC20H33FN4
Molecular Weight348.51 g/mol
Exact Mass348.27
IUPAC Name1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine
SMILESCCCCN/C(=N/CC1CCN(Cc2ccccc2F)CC1)NCC
InChIInChI=1S/C20H33FN4/c1-3-5-12-23-20(22-4-2)24-15-17-10-13-25(14-11-17)16-18-8-6-7-9-19(18)21/h6-9,17H,3-5,10-16H2,1-2H3,(H2,22,23,24)
InChIKeySYIZNWRHHLIIFJ-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-propylguanidine;hydroiodide
CID 111789293
1-butyl-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111149651
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111548056
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111361250
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111789499
1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111789289
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine
CID 111783595
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111361368
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968721
1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111160757
1-butyl-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111151529
1-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151367

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine (CID 111789134) is 1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine is CCCCN/C(=N/CC1CCN(Cc2ccccc2F)CC1)NCC.
What is the InChIKey of 1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine?
The InChIKey is SYIZNWRHHLIIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4/c1-3-5-12-23-20(22-4-2)24-15-17-10-13-25(14-11-17)16-18-8-6-7-9-19(18)21/h6-9,17H,3-5,10-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine?
1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine has a molecular weight of 348.51 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111789134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).