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

C20H33FN4 — CID 111229917

IUPAC1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine
SMILESCCCN1CCC(C/N=C(\NCC)NCCc2ccc(F)cc2)CC1
InChIInChI=1S/C20H33FN4/c1-3-13-25-14-10-18(11-15-25)16-24-20(22-4-2)23-12-9-17-5-7-19(21)8-6-17/h5-8,18H,3-4,9-16H2,1-2H3,(H2,22,23,24)
InChIKeyXLQBCQDWEJICFT-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.05
Rot. Bonds8

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

1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine (PubChem CID 111229917) has the molecular formula C20H33FN4 and a molecular weight of 348.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine
PubChem CID111229917
Molecular FormulaC20H33FN4
Molecular Weight348.51 g/mol
Exact Mass348.27
IUPAC Name1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine
SMILESCCCN1CCC(C/N=C(\NCC)NCCc2ccc(F)cc2)CC1
InChIInChI=1S/C20H33FN4/c1-3-13-25-14-10-18(11-15-25)16-24-20(22-4-2)23-12-9-17-5-7-19(21)8-6-17/h5-8,18H,3-4,9-16H2,1-2H3,(H2,22,23,24)
InChIKeyXLQBCQDWEJICFT-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-3-(2-phenylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111135529
1,3-diethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 110917818
1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111782802
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111562613
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylethyl)guanidine
CID 111789070
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111395721
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111229338
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111229398
1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018480
1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111160757
1-ethyl-3-(3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111198721
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111188083

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine (CID 111229917) is 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine is CCCN1CCC(C/N=C(\NCC)NCCc2ccc(F)cc2)CC1.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine?
The InChIKey is XLQBCQDWEJICFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4/c1-3-13-25-14-10-18(11-15-25)16-24-20(22-4-2)23-12-9-17-5-7-19(21)8-6-17/h5-8,18H,3-4,9-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine?
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-propylpiperidin-4-yl)methyl]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-3-[2-(4-fluorophenyl)ethyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111229917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).