1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine

C22H35FN4O2 — CID 111347964

IUPAC1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCCCOc1ccc(F)cc1
InChIInChI=1S/C22H35FN4O2/c1-2-24-22(26-15-8-17-27-16-6-3-4-9-21(27)28)25-14-5-7-18-29-20-12-10-19(23)11-13-20/h10-13H,2-9,14-18H2,1H3,(H2,24,25,26)
InChIKeyQAFWGABMPMGFGT-UHFFFAOYSA-N
MW406.55 g/mol
LogP3.33
Rot. Bonds11

About 1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine

1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine (PubChem CID 111347964) has the molecular formula C22H35FN4O2 and a molecular weight of 406.55 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
PubChem CID111347964
Molecular FormulaC22H35FN4O2
Molecular Weight406.55 g/mol
Exact Mass406.27
IUPAC Name1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCCCOc1ccc(F)cc1
InChIInChI=1S/C22H35FN4O2/c1-2-24-22(26-15-8-17-27-16-6-3-4-9-21(27)28)25-14-5-7-18-29-20-12-10-19(23)11-13-20/h10-13H,2-9,14-18H2,1H3,(H2,24,25,26)
InChIKeyQAFWGABMPMGFGT-UHFFFAOYSA-N
XLogP3.33
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-ethoxybutyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347811
1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111835157
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147063
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111796399
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348368
1-(3-ethoxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111225025
1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348076
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111838631
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111965729
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348238
1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348075
1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111968409

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine (CID 111347964) is 1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCCCCC1=O)NCCCCOc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The InChIKey is QAFWGABMPMGFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN4O2/c1-2-24-22(26-15-8-17-27-16-6-3-4-9-21(27)28)25-14-5-7-18-29-20-12-10-19(23)11-13-20/h10-13H,2-9,14-18H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine has a molecular weight of 406.55 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111347964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).