1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine

C15H20FN3O — CID 111714042

IUPAC1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CC(OC)c1ccc(F)cc1)NCC
InChIInChI=1S/C15H20FN3O/c1-4-10-18-15(17-5-2)19-11-14(20-3)12-6-8-13(16)9-7-12/h1,6-9,14H,5,10-11H2,2-3H3,(H2,17,18,19)
InChIKeyYLAPONOQAVITCE-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.70
Rot. Bonds6

About 1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine

1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine (PubChem CID 111714042) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine
PubChem CID111714042
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CC(OC)c1ccc(F)cc1)NCC
InChIInChI=1S/C15H20FN3O/c1-4-10-18-15(17-5-2)19-11-14(20-3)12-6-8-13(16)9-7-12/h1,6-9,14H,5,10-11H2,2-3H3,(H2,17,18,19)
InChIKeyYLAPONOQAVITCE-UHFFFAOYSA-N
XLogP1.70
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111990669
1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111713825
1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111714085
1-(4-ethoxybutyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine
CID 111714048
1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111713844
1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-prop-2-ynylguanidine
CID 136819075
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine
CID 111713928
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111713883
1-ethyl-2-(2-methoxy-2-phenylethyl)-3-(3-methoxypropyl)guanidine
CID 110973257
1-fluoro-4-(1-methoxybut-3-ynyl)benzene
CID 121219866
1-ethyl-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-(furan-2-ylmethyl)guanidine
CID 111544295
1-(cyclopropylmethyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111868097

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine?
The IUPAC name of 1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine (CID 111714042) is 1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine is C#CCN/C(=N/CC(OC)c1ccc(F)cc1)NCC.
What is the InChIKey of 1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine?
The InChIKey is YLAPONOQAVITCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-4-10-18-15(17-5-2)19-11-14(20-3)12-6-8-13(16)9-7-12/h1,6-9,14H,5,10-11H2,2-3H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine?
1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine has a molecular weight of 277.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine is sourced from PubChem (CID 111714042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).