1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine

C22H26FN3O2 — CID 111599552

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine
SMILESN/C(=N\CC1(c2cccc(F)c2)CCOCC1)NC1CCOc2ccccc21
InChIInChI=1S/C22H26FN3O2/c23-17-5-3-4-16(14-17)22(9-12-27-13-10-22)15-25-21(24)26-19-8-11-28-20-7-2-1-6-18(19)20/h1-7,14,19H,8-13,15H2,(H3,24,25,26)
InChIKeyFIAOQMFDICBDOR-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.30
Rot. Bonds4

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine (PubChem CID 111599552) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine
PubChem CID111599552
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine
SMILESN/C(=N\CC1(c2cccc(F)c2)CCOCC1)NC1CCOc2ccccc21
InChIInChI=1S/C22H26FN3O2/c23-17-5-3-4-16(14-17)22(9-12-27-13-10-22)15-25-21(24)26-19-8-11-28-20-7-2-1-6-18(19)20/h1-7,14,19H,8-13,15H2,(H3,24,25,26)
InChIKeyFIAOQMFDICBDOR-UHFFFAOYSA-N
XLogP3.30
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111599561
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyloxan-4-yl)methyl]guanidine
CID 119152242
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111597853
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-(dimethylamino)cyclopropyl]methyl]guanidine
CID 122099464
2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110918231
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-ethylcyclobutyl)methyl]guanidine
CID 111969300
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600914
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-(methoxymethyl)cyclobutyl]methyl]guanidine
CID 120762509
2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111080955
2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111080972
1-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080966

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine (CID 111599552) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine is N/C(=N\CC1(c2cccc(F)c2)CCOCC1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is FIAOQMFDICBDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c23-17-5-3-4-16(14-17)22(9-12-27-13-10-22)15-25-21(24)26-19-8-11-28-20-7-2-1-6-18(19)20/h1-7,14,19H,8-13,15H2,(H3,24,25,26).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 383.47 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111599552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).