1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide

C19H25FIN3O — CID 111899720

IUPAC1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1ccc(OC)c(F)c1.I
InChIInChI=1S/C19H24FN3O.HI/c1-4-21-19(22-12-15-7-5-6-14(2)10-15)23-13-16-8-9-18(24-3)17(20)11-16;/h5-11H,4,12-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyWSWZXMLACKVPDV-UHFFFAOYSA-N
MW457.33 g/mol
LogP4.02
Rot. Bonds6

About 1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111899720) has the molecular formula C19H25FIN3O and a molecular weight of 457.33 g/mol. Its IUPAC name is 1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111899720
Molecular FormulaC19H25FIN3O
Molecular Weight457.33 g/mol
Exact Mass457.10
IUPAC Name1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1ccc(OC)c(F)c1.I
InChIInChI=1S/C19H24FN3O.HI/c1-4-21-19(22-12-15-7-5-6-14(2)10-15)23-13-16-8-9-18(24-3)17(20)11-16;/h5-11H,4,12-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyWSWZXMLACKVPDV-UHFFFAOYSA-N
XLogP4.02
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111900490
N-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111899734
N-ethyl-2-[4-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 111900067
1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900912
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111395675
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111793545
1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110953853
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
methyl 5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111876996
1-ethyl-3-[(3-methoxy-4-methylphenyl)methyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249385
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (CID 111899720) is 1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C)c1)NCc1ccc(OC)c(F)c1.I.
What is the InChIKey of 1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is WSWZXMLACKVPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O.HI/c1-4-21-19(22-12-15-7-5-6-14(2)10-15)23-13-16-8-9-18(24-3)17(20)11-16;/h5-11H,4,12-13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 457.33 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111899720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).