1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-1,2-dimethylguanidine

C20H26FN3O2 — CID 111297477

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCc1cccc(F)c1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C20H26FN3O2/c1-22-20(23-11-10-15-6-5-7-17(21)12-15)24(2)14-16-8-9-18(25-3)13-19(16)26-4/h5-9,12-13H,10-11,14H2,1-4H3,(H,22,23)
InChIKeyVKESXVLBEWNLON-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.09
Rot. Bonds7

About 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-1,2-dimethylguanidine

1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-1,2-dimethylguanidine (PubChem CID 111297477) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-1,2-dimethylguanidine
PubChem CID111297477
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCc1cccc(F)c1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C20H26FN3O2/c1-22-20(23-11-10-15-6-5-7-17(21)12-15)24(2)14-16-8-9-18(25-3)13-19(16)26-4/h5-9,12-13H,10-11,14H2,1-4H3,(H,22,23)
InChIKeyVKESXVLBEWNLON-UHFFFAOYSA-N
XLogP3.09
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
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-[(2,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111296873
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,2-dimethylguanidine
CID 111296769
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111297099
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296350
3-[2-(3-fluorophenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111286469
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethylguanidine
CID 111296399
1-[(2,4-dimethoxyphenyl)methyl]-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine;hydroiodide
CID 111296428
1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 111296474
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111296749
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethylguanidine
CID 111296353
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296288
3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111296357

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-1,2-dimethylguanidine (CID 111297477) is 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-1,2-dimethylguanidine is C/N=C(\NCCc1cccc(F)c1)N(C)Cc1ccc(OC)cc1OC.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-1,2-dimethylguanidine?
The InChIKey is VKESXVLBEWNLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-22-20(23-11-10-15-6-5-7-17(21)12-15)24(2)14-16-8-9-18(25-3)13-19(16)26-4/h5-9,12-13H,10-11,14H2,1-4H3,(H,22,23).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-1,2-dimethylguanidine?
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-1,2-dimethylguanidine has a molecular weight of 359.45 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111297477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).