1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine

C20H34FN5O — CID 111682060

IUPAC1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
SMILESCCN1CCN(C(C)CN/C(=N/C)NCC(C)Oc2cccc(F)c2)CC1
InChIInChI=1S/C20H34FN5O/c1-5-25-9-11-26(12-10-25)16(2)14-23-20(22-4)24-15-17(3)27-19-8-6-7-18(21)13-19/h6-8,13,16-17H,5,9-12,14-15H2,1-4H3,(H2,22,23,24)
InChIKeyWLBLNHIXMNKLLF-UHFFFAOYSA-N
MW379.52 g/mol
LogP1.78
Rot. Bonds8

About 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine

1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine (PubChem CID 111682060) has the molecular formula C20H34FN5O and a molecular weight of 379.52 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
PubChem CID111682060
Molecular FormulaC20H34FN5O
Molecular Weight379.52 g/mol
Exact Mass379.27
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
SMILESCCN1CCN(C(C)CN/C(=N/C)NCC(C)Oc2cccc(F)c2)CC1
InChIInChI=1S/C20H34FN5O/c1-5-25-9-11-26(12-10-25)16(2)14-23-20(22-4)24-15-17(3)27-19-8-6-7-18(21)13-19/h6-8,13,16-17H,5,9-12,14-15H2,1-4H3,(H2,22,23,24)
InChIKeyWLBLNHIXMNKLLF-UHFFFAOYSA-N
XLogP1.78
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 51.78
H-Bond Donors ≤ 52
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-chlorophenoxy)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111680844
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109475984
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111679128
1-[(2,5-difluorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111902966
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111502904
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682004
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682003
1-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111680931
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686171
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111502894

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine (CID 111682060) is 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine is CCN1CCN(C(C)CN/C(=N/C)NCC(C)Oc2cccc(F)c2)CC1.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine?
The InChIKey is WLBLNHIXMNKLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FN5O/c1-5-25-9-11-26(12-10-25)16(2)14-23-20(22-4)24-15-17(3)27-19-8-6-7-18(21)13-19/h6-8,13,16-17H,5,9-12,14-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine?
1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine has a molecular weight of 379.52 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111682060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).