1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine

C24H33FN4O3 — CID 111681812

IUPAC1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1OCCN1CCOCC1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C24H33FN4O3/c1-19(32-22-8-5-7-21(25)16-22)17-27-24(26-2)28-18-20-6-3-4-9-23(20)31-15-12-29-10-13-30-14-11-29/h3-9,16,19H,10-15,17-18H2,1-2H3,(H2,26,27,28)
InChIKeyBCOQTJSNRUQMOY-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.67
Rot. Bonds10

About 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine

1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine (PubChem CID 111681812) has the molecular formula C24H33FN4O3 and a molecular weight of 444.55 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
PubChem CID111681812
Molecular FormulaC24H33FN4O3
Molecular Weight444.55 g/mol
Exact Mass444.25
IUPAC Name1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1OCCN1CCOCC1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C24H33FN4O3/c1-19(32-22-8-5-7-21(25)16-22)17-27-24(26-2)28-18-20-6-3-4-9-23(20)31-15-12-29-10-13-30-14-11-29/h3-9,16,19H,10-15,17-18H2,1-2H3,(H2,26,27,28)
InChIKeyBCOQTJSNRUQMOY-UHFFFAOYSA-N
XLogP2.67
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-fluorophenoxy)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111503099
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111681345
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111217393
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 109476169
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111277406
2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704547
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111678690
1-(3-methoxypropyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 110973903
1-[2-(3-fluorophenoxy)propyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111681525
2-methyl-1-(2-methylsulfanylethyl)-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111344200
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111899129
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111611678

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine (CID 111681812) is 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine is C/N=C(/NCc1ccccc1OCCN1CCOCC1)NCC(C)Oc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
The InChIKey is BCOQTJSNRUQMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O3/c1-19(32-22-8-5-7-21(25)16-22)17-27-24(26-2)28-18-20-6-3-4-9-23(20)31-15-12-29-10-13-30-14-11-29/h3-9,16,19H,10-15,17-18H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine has a molecular weight of 444.55 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111681812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).