1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine

C18H31FN4O — CID 111652910

IUPAC1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCN(C)CCCOC)NCCc1ccc(F)cc1
InChIInChI=1S/C18H31FN4O/c1-4-20-18(22-12-14-23(2)13-5-15-24-3)21-11-10-16-6-8-17(19)9-7-16/h6-9H,4-5,10-15H2,1-3H3,(H2,20,21,22)
InChIKeyDICUJXFKKUCMKO-UHFFFAOYSA-N
MW338.47 g/mol
LogP1.89
Rot. Bonds11

About 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine

1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine (PubChem CID 111652910) has the molecular formula C18H31FN4O and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
PubChem CID111652910
Molecular FormulaC18H31FN4O
Molecular Weight338.47 g/mol
Exact Mass338.25
IUPAC Name1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCN(C)CCCOC)NCCc1ccc(F)cc1
InChIInChI=1S/C18H31FN4O/c1-4-20-18(22-12-14-23(2)13-5-15-24-3)21-11-10-16-6-8-17(19)9-7-16/h6-9H,4-5,10-15H2,1-3H3,(H2,20,21,22)
InChIKeyDICUJXFKKUCMKO-UHFFFAOYSA-N
XLogP1.89
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.89
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'}

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652526
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651124
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111230673
1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111652399
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651024
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111228989
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652560
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111228988
1-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589085
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651561
2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111230209
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111986896

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine (CID 111652910) is 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine is CCN/C(=N\CCN(C)CCCOC)NCCc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The InChIKey is DICUJXFKKUCMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN4O/c1-4-20-18(22-12-14-23(2)13-5-15-24-3)21-11-10-16-6-8-17(19)9-7-16/h6-9H,4-5,10-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine has a molecular weight of 338.47 g/mol, XLogP of 1.89, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine is sourced from PubChem (CID 111652910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).