1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C20H26FN3O3 — CID 111285351

IUPAC1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cc(OC)c(OC)c(OC)c1)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H26FN3O3/c1-22-20(24(2)13-14-7-6-8-16(21)9-14)23-12-15-10-17(25-3)19(27-5)18(11-15)26-4/h6-11H,12-13H2,1-5H3,(H,22,23)
InChIKeyBFZGGEYTWPERFB-UHFFFAOYSA-N
MW375.44 g/mol
LogP3.06
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111285351) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111285351
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cc(OC)c(OC)c(OC)c1)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H26FN3O3/c1-22-20(24(2)13-14-7-6-8-16(21)9-14)23-12-15-10-17(25-3)19(27-5)18(11-15)26-4/h6-11H,12-13H2,1-5H3,(H,22,23)
InChIKeyBFZGGEYTWPERFB-UHFFFAOYSA-N
XLogP3.06
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
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

3-[(2,3-dimethoxyphenyl)methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111285649
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111281475
1-[(2,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111296873
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111281474
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111285901
3-[2-(3-fluorophenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111286469
4-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111284949
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111286132
3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111286314
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111285531
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111286172
1-[(3-fluorophenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine
CID 119131430

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111285351) is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(/NCc1cc(OC)c(OC)c(OC)c1)N(C)Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is BFZGGEYTWPERFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-22-20(24(2)13-14-7-6-8-16(21)9-14)23-12-15-10-17(25-3)19(27-5)18(11-15)26-4/h6-11H,12-13H2,1-5H3,(H,22,23).
What are the key properties of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 375.44 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111285351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).