1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine

C22H29FN4O — CID 111854424

IUPAC1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H29FN4O/c1-3-24-22(26-16-19-6-9-21(23)17(2)14-19)25-15-18-4-7-20(8-5-18)27-10-12-28-13-11-27/h4-9,14H,3,10-13,15-16H2,1-2H3,(H2,24,25,26)
InChIKeyVPDGGYLSRBETKK-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.23
Rot. Bonds6

About 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine

1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine (PubChem CID 111854424) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
PubChem CID111854424
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H29FN4O/c1-3-24-22(26-16-19-6-9-21(23)17(2)14-19)25-15-18-4-7-20(8-5-18)27-10-12-28-13-11-27/h4-9,14H,3,10-13,15-16H2,1-2H3,(H2,24,25,26)
InChIKeyVPDGGYLSRBETKK-UHFFFAOYSA-N
XLogP3.23
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111854020
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111175853
1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110954677
1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111359004
1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376142
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine
CID 111176268
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111892547
4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111872999
4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872998
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111132165
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111854197
1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111846464

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine (CID 111854424) is 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(F)c(C)c1)NCc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine?
The InChIKey is VPDGGYLSRBETKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-3-24-22(26-16-19-6-9-21(23)17(2)14-19)25-15-18-4-7-20(8-5-18)27-10-12-28-13-11-27/h4-9,14H,3,10-13,15-16H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine?
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine has a molecular weight of 384.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111854424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).