1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]guanidine

C21H29FN4O2 — CID 111029334

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CC(c2cccc(F)c2)N(C)C)cc1OC
InChIInChI=1S/C21H29FN4O2/c1-26(2)18(16-6-5-7-17(22)13-16)14-25-21(23)24-11-10-15-8-9-19(27-3)20(12-15)28-4/h5-9,12-13,18H,10-11,14H2,1-4H3,(H3,23,24,25)
InChIKeyQIJPKVBIDWGXOP-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.59
Rot. Bonds9

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]guanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]guanidine (PubChem CID 111029334) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]guanidine
PubChem CID111029334
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CC(c2cccc(F)c2)N(C)C)cc1OC
InChIInChI=1S/C21H29FN4O2/c1-26(2)18(16-6-5-7-17(22)13-16)14-25-21(23)24-11-10-15-8-9-19(27-3)20(12-15)28-4/h5-9,12-13,18H,10-11,14H2,1-4H3,(H3,23,24,25)
InChIKeyQIJPKVBIDWGXOP-UHFFFAOYSA-N
XLogP2.59
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.59
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-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111074128
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3-fluorophenyl)propyl]guanidine;hydroiodide
CID 111807113
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111816345
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine
CID 111056423
2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111029305
2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111089401
2-[2-(2,6-difluorophenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111060703
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propylguanidine
CID 62364368
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029765
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111099797
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine
CID 111836217
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064448

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]guanidine (CID 111029334) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]guanidine is COc1ccc(CCN/C(N)=N/CC(c2cccc(F)c2)N(C)C)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]guanidine?
The InChIKey is QIJPKVBIDWGXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-26(2)18(16-6-5-7-17(22)13-16)14-25-21(23)24-11-10-15-8-9-19(27-3)20(12-15)28-4/h5-9,12-13,18H,10-11,14H2,1-4H3,(H3,23,24,25).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]guanidine has a molecular weight of 388.49 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 111029334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).