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

C18H20FN3O2 — CID 111599080

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NC2CCOc3ccccc32)cc1F
InChIInChI=1S/C18H20FN3O2/c1-23-17-7-6-12(10-14(17)19)11-21-18(20)22-15-8-9-24-16-5-3-2-4-13(15)16/h2-7,10,15H,8-9,11H2,1H3,(H3,20,21,22)
InChIKeyXIWXFVLCSASPKR-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.76
Rot. Bonds4

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine (PubChem CID 111599080) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine
PubChem CID111599080
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NC2CCOc3ccccc32)cc1F
InChIInChI=1S/C18H20FN3O2/c1-23-17-7-6-12(10-14(17)19)11-21-18(20)22-15-8-9-24-16-5-3-2-4-13(15)16/h2-7,10,15H,8-9,11H2,1H3,(H3,20,21,22)
InChIKeyXIWXFVLCSASPKR-UHFFFAOYSA-N
XLogP2.76
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.76
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'}

Analyze 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 122096545
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600269
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methoxy-3-nitrophenyl)methyl]guanidine
CID 119140908
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111597543
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-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 120973800
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598073
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 40938536
2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111598517
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111598363
benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111600213
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111598479

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine (CID 111599080) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine is COc1ccc(C/N=C(\N)NC2CCOc3ccccc32)cc1F.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine?
The InChIKey is XIWXFVLCSASPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-23-17-7-6-12(10-14(17)19)11-21-18(20)22-15-8-9-24-16-5-3-2-4-13(15)16/h2-7,10,15H,8-9,11H2,1H3,(H3,20,21,22).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine has a molecular weight of 329.38 g/mol, XLogP of 2.76, 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-[(3-fluoro-4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111599080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).