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

C21H36FN5 — CID 111362589

IUPAC1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)CN1CCN(CC)CC1)NCCc1ccccc1F
InChIInChI=1S/C21H36FN5/c1-4-23-21(24-11-10-19-8-6-7-9-20(19)22)25-16-18(3)17-27-14-12-26(5-2)13-15-27/h6-9,18H,4-5,10-17H2,1-3H3,(H2,23,24,25)
InChIKeyIFEDWEZAMRJUNU-UHFFFAOYSA-N
MW377.55 g/mol
LogP2.20
Rot. Bonds9

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

1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-fluorophenyl)ethyl]guanidine (PubChem CID 111362589) has the molecular formula C21H36FN5 and a molecular weight of 377.55 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-fluorophenyl)ethyl]guanidine
PubChem CID111362589
Molecular FormulaC21H36FN5
Molecular Weight377.55 g/mol
Exact Mass377.30
IUPAC Name1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)CN1CCN(CC)CC1)NCCc1ccccc1F
InChIInChI=1S/C21H36FN5/c1-4-23-21(24-11-10-19-8-6-7-9-20(19)22)25-16-18(3)17-27-14-12-26(5-2)13-15-27/h6-9,18H,4-5,10-17H2,1-3H3,(H2,23,24,25)
InChIKeyIFEDWEZAMRJUNU-UHFFFAOYSA-N
XLogP2.20
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111883291
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266450
1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111355844
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111339171
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111882274
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 110997195
2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 110954236
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111246298
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408486
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111248422
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111889137
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111363065

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-fluorophenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-fluorophenyl)ethyl]guanidine (CID 111362589) is 1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-fluorophenyl)ethyl]guanidine is CCN/C(=N\CC(C)CN1CCN(CC)CC1)NCCc1ccccc1F.
What is the InChIKey of 1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-fluorophenyl)ethyl]guanidine?
The InChIKey is IFEDWEZAMRJUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FN5/c1-4-23-21(24-11-10-19-8-6-7-9-20(19)22)25-16-18(3)17-27-14-12-26(5-2)13-15-27/h6-9,18H,4-5,10-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-fluorophenyl)ethyl]guanidine?
1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-fluorophenyl)ethyl]guanidine has a molecular weight of 377.55 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 111362589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).