1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine

C19H24FN3O3 — CID 111793545

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)c(F)c1)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H24FN3O3/c1-4-21-19(22-11-13-5-7-16(24)15(20)9-13)23-12-14-6-8-17(25-2)18(10-14)26-3/h5-10,24H,4,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyPTBRWYUFONIBMS-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.80
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine

1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine (PubChem CID 111793545) has the molecular formula C19H24FN3O3 and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
PubChem CID111793545
Molecular FormulaC19H24FN3O3
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)c(F)c1)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H24FN3O3/c1-4-21-19(22-11-13-5-7-16(24)15(20)9-13)23-12-14-6-8-17(25-2)18(10-14)26-3/h5-10,24H,4,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyPTBRWYUFONIBMS-UHFFFAOYSA-N
XLogP2.80
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.80
H-Bond Donors ≤ 53
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

2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111232439
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111999846
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
1-[(4-bromophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111749856
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
CID 111793505
1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899720
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111202249
1-ethyl-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376461
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111231089
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111202515
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111201608

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine (CID 111793545) is 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(O)c(F)c1)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine?
The InChIKey is PTBRWYUFONIBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O3/c1-4-21-19(22-11-13-5-7-16(24)15(20)9-13)23-12-14-6-8-17(25-2)18(10-14)26-3/h5-10,24H,4,11-12H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine?
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine has a molecular weight of 361.42 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine is sourced from PubChem (CID 111793545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).