1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine

C18H30FN3O — CID 111362727

IUPAC1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(C)C)NCCc1ccccc1F
InChIInChI=1S/C18H30FN3O/c1-4-20-18(21-11-7-13-23-14-15(2)3)22-12-10-16-8-5-6-9-17(16)19/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H2,20,21,22)
InChIKeyDEEDNOSYZCGXAO-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.99
Rot. Bonds10

About 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111362727) has the molecular formula C18H30FN3O and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111362727
Molecular FormulaC18H30FN3O
Molecular Weight323.46 g/mol
Exact Mass323.24
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(C)C)NCCc1ccccc1F
InChIInChI=1S/C18H30FN3O/c1-4-20-18(21-11-7-13-23-14-15(2)3)22-12-10-16-8-5-6-9-17(16)19/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H2,20,21,22)
InChIKeyDEEDNOSYZCGXAO-UHFFFAOYSA-N
XLogP2.99
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-(2-butoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362219
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111361692
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111340512
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111396296
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111362408
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111401038
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785942
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,3-difluorophenyl)ethyl]-3-ethylguanidine
CID 111566727
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111402203
methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide
CID 111361106
2-(3-ethoxypropyl)-1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
CID 111223097

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine (CID 111362727) is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine is CCN/C(=N\CCCOCC(C)C)NCCc1ccccc1F.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is DEEDNOSYZCGXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN3O/c1-4-20-18(21-11-7-13-23-14-15(2)3)22-12-10-16-8-5-6-9-17(16)19/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine?
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 323.46 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111362727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).