1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine

C20H34FN5O — CID 111678614

IUPAC1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccc(F)cc1)NCCN1CCCN(C)CC1
InChIInChI=1S/C20H34FN5O/c1-4-22-20(23-10-13-26-12-5-11-25(3)14-15-26)24-16-17(2)27-19-8-6-18(21)7-9-19/h6-9,17H,4-5,10-16H2,1-3H3,(H2,22,23,24)
InChIKeyDUWJGANRMSHJOJ-UHFFFAOYSA-N
MW379.52 g/mol
LogP1.79
Rot. Bonds8

About 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine

1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine (PubChem CID 111678614) has the molecular formula C20H34FN5O and a molecular weight of 379.52 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
PubChem CID111678614
Molecular FormulaC20H34FN5O
Molecular Weight379.52 g/mol
Exact Mass379.27
IUPAC Name1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccc(F)cc1)NCCN1CCCN(C)CC1
InChIInChI=1S/C20H34FN5O/c1-4-22-20(23-10-13-26-12-5-11-25(3)14-15-26)24-16-17(2)27-19-8-6-18(21)7-9-19/h6-9,17H,4-5,10-16H2,1-3H3,(H2,22,23,24)
InChIKeyDUWJGANRMSHJOJ-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
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

2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111680720
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111680719
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111683342
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111678364
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 109493776
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111678342
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111677844
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-propylguanidine
CID 111497477
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111680873
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111497311
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415199
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111511915

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine (CID 111678614) is 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine is CCN/C(=N\CC(C)Oc1ccc(F)cc1)NCCN1CCCN(C)CC1.
What is the InChIKey of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The InChIKey is DUWJGANRMSHJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FN5O/c1-4-22-20(23-10-13-26-12-5-11-25(3)14-15-26)24-16-17(2)27-19-8-6-18(21)7-9-19/h6-9,17H,4-5,10-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine has a molecular weight of 379.52 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine is sourced from PubChem (CID 111678614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).