1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

C24H41FN6O — CID 111312164

IUPAC1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESCCN1CCN(CCCCN/C(=N\C)NCC(c2ccc(F)cc2)N2CCOCC2)CC1
InChIInChI=1S/C24H41FN6O/c1-3-29-12-14-30(15-13-29)11-5-4-10-27-24(26-2)28-20-23(31-16-18-32-19-17-31)21-6-8-22(25)9-7-21/h6-9,23H,3-5,10-20H2,1-2H3,(H2,26,27,28)
InChIKeyLEUKROBELBHLKH-UHFFFAOYSA-N
MW448.63 g/mol
LogP1.78
Rot. Bonds10

About 1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (PubChem CID 111312164) has the molecular formula C24H41FN6O and a molecular weight of 448.63 g/mol. Its IUPAC name is 1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
PubChem CID111312164
Molecular FormulaC24H41FN6O
Molecular Weight448.63 g/mol
Exact Mass448.33
IUPAC Name1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESCCN1CCN(CCCCN/C(=N\C)NCC(c2ccc(F)cc2)N2CCOCC2)CC1
InChIInChI=1S/C24H41FN6O/c1-3-29-12-14-30(15-13-29)11-5-4-10-27-24(26-2)28-20-23(31-16-18-32-19-17-31)21-6-8-22(25)9-7-21/h6-9,23H,3-5,10-20H2,1-2H3,(H2,26,27,28)
InChIKeyLEUKROBELBHLKH-UHFFFAOYSA-N
XLogP1.78
TPSA55.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111312159
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128576
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111311647
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111311826
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111309697
1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311805
ethyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111311742
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
methyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111311923
ethyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111311741
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111311608
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978527

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (CID 111312164) is 1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is CCN1CCN(CCCCN/C(=N\C)NCC(c2ccc(F)cc2)N2CCOCC2)CC1.
What is the InChIKey of 1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The InChIKey is LEUKROBELBHLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41FN6O/c1-3-29-12-14-30(15-13-29)11-5-4-10-27-24(26-2)28-20-23(31-16-18-32-19-17-31)21-6-8-22(25)9-7-21/h6-9,23H,3-5,10-20H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine has a molecular weight of 448.63 g/mol, XLogP of 1.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111312164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).