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

C22H21FN4O2 — CID 111598486

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1cccnc1Oc1cccc(F)c1)NC1CCOc2ccccc21
InChIInChI=1S/C22H21FN4O2/c23-16-6-3-7-17(13-16)29-21-15(5-4-11-25-21)14-26-22(24)27-19-10-12-28-20-9-2-1-8-18(19)20/h1-9,11,13,19H,10,12,14H2,(H3,24,26,27)
InChIKeyTXLDWRLKWYIHPG-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.94
Rot. Bonds5

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111598486) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111598486
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1cccnc1Oc1cccc(F)c1)NC1CCOc2ccccc21
InChIInChI=1S/C22H21FN4O2/c23-16-6-3-7-17(13-16)29-21-15(5-4-11-25-21)14-26-22(24)27-19-10-12-28-20-9-2-1-8-18(19)20/h1-9,11,13,19H,10,12,14H2,(H3,24,26,27)
InChIKeyTXLDWRLKWYIHPG-UHFFFAOYSA-N
XLogP3.94
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.94
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-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 110915439
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111598471
2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111051409
2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111051444
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-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111597543
2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111051478
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111598363
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111051460
1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide
CID 120580491
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111051426

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine (CID 111598486) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine is N/C(=N\Cc1cccnc1Oc1cccc(F)c1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is TXLDWRLKWYIHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c23-16-6-3-7-17(13-16)29-21-15(5-4-11-25-21)14-26-22(24)27-19-10-12-28-20-9-2-1-8-18(19)20/h1-9,11,13,19H,10,12,14H2,(H3,24,26,27).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 392.43 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111598486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).