1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C17H28FIN4O — CID 110972284

IUPAC1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCCN1CCOCC1.I
InChIInChI=1S/C17H27FN4O.HI/c1-2-19-17(21-14-15-4-6-16(18)7-5-15)20-8-3-9-22-10-12-23-13-11-22;/h4-7H,2-3,8-14H2,1H3,(H2,19,20,21);1H
InChIKeyFEGHXNYWAIBLLJ-UHFFFAOYSA-N
MW450.34 g/mol
LogP2.22
Rot. Bonds7

About 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 110972284) has the molecular formula C17H28FIN4O and a molecular weight of 450.34 g/mol. Its IUPAC name is 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID110972284
Molecular FormulaC17H28FIN4O
Molecular Weight450.34 g/mol
Exact Mass450.13
IUPAC Name1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCCN1CCOCC1.I
InChIInChI=1S/C17H27FN4O.HI/c1-2-19-17(21-14-15-4-6-16(18)7-5-15)20-8-3-9-22-10-12-23-13-11-22;/h4-7H,2-3,8-14H2,1H3,(H2,19,20,21);1H
InChIKeyFEGHXNYWAIBLLJ-UHFFFAOYSA-N
XLogP2.22
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972285
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111232483
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972244
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111231770
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971593
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111233106
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972552
2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 110952780
1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972984
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971915
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231746
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971985

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 110972284) is 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1)NCCCN1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is FEGHXNYWAIBLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O.HI/c1-2-19-17(21-14-15-4-6-16(18)7-5-15)20-8-3-9-22-10-12-23-13-11-22;/h4-7H,2-3,8-14H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 450.34 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110972284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).