1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C24H33FN4O2 — CID 109476169

IUPAC1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCC(CN/C(=N\C)NCc1ccccc1CN1CCOCC1)Oc1cccc(F)c1
InChIInChI=1S/C24H33FN4O2/c1-3-22(31-23-10-6-9-21(25)15-23)17-28-24(26-2)27-16-19-7-4-5-8-20(19)18-29-11-13-30-14-12-29/h4-10,15,22H,3,11-14,16-18H2,1-2H3,(H2,26,27,28)
InChIKeyOBYQXOAMALAGSL-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.18
Rot. Bonds9

About 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 109476169) has the molecular formula C24H33FN4O2 and a molecular weight of 428.55 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID109476169
Molecular FormulaC24H33FN4O2
Molecular Weight428.55 g/mol
Exact Mass428.26
IUPAC Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCC(CN/C(=N\C)NCc1ccccc1CN1CCOCC1)Oc1cccc(F)c1
InChIInChI=1S/C24H33FN4O2/c1-3-22(31-23-10-6-9-21(25)15-23)17-28-24(26-2)27-16-19-7-4-5-8-20(19)18-29-11-13-30-14-12-29/h4-10,15,22H,3,11-14,16-18H2,1-2H3,(H2,26,27,28)
InChIKeyOBYQXOAMALAGSL-UHFFFAOYSA-N
XLogP3.18
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.18
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-(3-fluorophenoxy)butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 109475317
1-[2-(2-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111969030
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111681812
N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109475224
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[4-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109476102
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 109475826
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109475984
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111681345
1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475245
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide
CID 109476316
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide
CID 109475948

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 109476169) is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is CCC(CN/C(=N\C)NCc1ccccc1CN1CCOCC1)Oc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is OBYQXOAMALAGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O2/c1-3-22(31-23-10-6-9-21(25)15-23)17-28-24(26-2)27-16-19-7-4-5-8-20(19)18-29-11-13-30-14-12-29/h4-10,15,22H,3,11-14,16-18H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 428.55 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 109476169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).