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

C23H32FIN4O — CID 111846464

IUPAC1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCOCC2)c1)NCc1ccc(C)c(F)c1.I
InChIInChI=1S/C23H31FN4O.HI/c1-3-25-23(27-16-20-8-7-18(2)22(24)14-20)26-15-19-5-4-6-21(13-19)17-28-9-11-29-12-10-28;/h4-8,13-14H,3,9-12,15-17H2,1-2H3,(H2,25,26,27);1H
InChIKeyYVNSNYYVULSTDD-UHFFFAOYSA-N
MW526.44 g/mol
LogP3.84
Rot. Bonds7

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

1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111846464) has the molecular formula C23H32FIN4O and a molecular weight of 526.44 g/mol. Its IUPAC name is 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111846464
Molecular FormulaC23H32FIN4O
Molecular Weight526.44 g/mol
Exact Mass526.16
IUPAC Name1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCOCC2)c1)NCc1ccc(C)c(F)c1.I
InChIInChI=1S/C23H31FN4O.HI/c1-3-25-23(27-16-20-8-7-18(2)22(24)14-20)26-15-19-5-4-6-21(13-19)17-28-9-11-29-12-10-28;/h4-8,13-14H,3,9-12,15-17H2,1-2H3,(H2,25,26,27);1H
InChIKeyYVNSNYYVULSTDD-UHFFFAOYSA-N
XLogP3.84
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111844554
1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227205
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111188097
1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111160860
1-tert-butyl-3-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110964269
1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111845656
1-ethyl-3-(2-methylsulfanylethyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111346159
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
1-ethyl-3-(3-methoxypropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973252
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111132165
1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111866567
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine
CID 111176268

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111846464) is 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN2CCOCC2)c1)NCc1ccc(C)c(F)c1.I.
What is the InChIKey of 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is YVNSNYYVULSTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O.HI/c1-3-25-23(27-16-20-8-7-18(2)22(24)14-20)26-15-19-5-4-6-21(13-19)17-28-9-11-29-12-10-28;/h4-8,13-14H,3,9-12,15-17H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 526.44 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111846464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).