1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine

C21H26FN3O3 — CID 111080569

IUPAC1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC2(c3ccc(F)cc3)CCOCC2)cc1OC
InChIInChI=1S/C21H26FN3O3/c1-26-18-8-7-17(13-19(18)27-2)25-20(23)24-14-21(9-11-28-12-10-21)15-3-5-16(22)6-4-15/h3-8,13H,9-12,14H2,1-2H3,(H3,23,24,25)
InChIKeyYDVWNEGRGGCBFL-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.32
Rot. Bonds6

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

1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine (PubChem CID 111080569) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
PubChem CID111080569
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC2(c3ccc(F)cc3)CCOCC2)cc1OC
InChIInChI=1S/C21H26FN3O3/c1-26-18-8-7-17(13-19(18)27-2)25-20(23)24-14-21(9-11-28-12-10-21)15-3-5-16(22)6-4-15/h3-8,13H,9-12,14H2,1-2H3,(H3,23,24,25)
InChIKeyYDVWNEGRGGCBFL-UHFFFAOYSA-N
XLogP3.32
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.32
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-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080572
1-(3,4-dimethoxyphenyl)-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine
CID 111081360
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111081304
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111097266
2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111068051
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111213029
1-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080966
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111080827
2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111068097
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111080792
1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111078463
1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111038681

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine (CID 111080569) is 1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine is COc1ccc(N/C(N)=N/CC2(c3ccc(F)cc3)CCOCC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is YDVWNEGRGGCBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-26-18-8-7-17(13-19(18)27-2)25-20(23)24-14-21(9-11-28-12-10-21)15-3-5-16(22)6-4-15/h3-8,13H,9-12,14H2,1-2H3,(H3,23,24,25).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 387.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111080569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).