1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-prop-2-ynylguanidine

C16H22FN3O — CID 136819075

IUPAC1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCCCOc1ccc(F)cc1)NCC
InChIInChI=1S/C16H22FN3O/c1-3-11-19-16(18-4-2)20-12-5-6-13-21-15-9-7-14(17)8-10-15/h1,7-10H,4-6,11-13H2,2H3,(H2,18,19,20)
InChIKeyPABRRVDZGFPPCD-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.17
Rot. Bonds8

About 1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-prop-2-ynylguanidine

1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-prop-2-ynylguanidine (PubChem CID 136819075) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-prop-2-ynylguanidine
PubChem CID136819075
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCCCOc1ccc(F)cc1)NCC
InChIInChI=1S/C16H22FN3O/c1-3-11-19-16(18-4-2)20-12-5-6-13-21-15-9-7-14(17)8-10-15/h1,7-10H,4-6,11-13H2,2H3,(H2,18,19,20)
InChIKeyPABRRVDZGFPPCD-UHFFFAOYSA-N
XLogP2.17
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.17
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-3-ethyl-2-[4-(4-fluorophenoxy)butyl]guanidine
CID 110944780
1-ethyl-2-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940231
1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136926826
1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 110988257
1-butan-2-yl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 110943993
1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine
CID 111714042
1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018579
1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine
CID 136921987
1-ethyl-3-prop-2-ynyl-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 136921991
1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347964
3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634351
1-ethyl-2-[3-(4-fluorophenoxy)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903988

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-prop-2-ynylguanidine?
The IUPAC name of 1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-prop-2-ynylguanidine (CID 136819075) is 1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-prop-2-ynylguanidine?
The canonical SMILES for 1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-prop-2-ynylguanidine is C#CCN/C(=N/CCCCOc1ccc(F)cc1)NCC.
What is the InChIKey of 1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-prop-2-ynylguanidine?
The InChIKey is PABRRVDZGFPPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-3-11-19-16(18-4-2)20-12-5-6-13-21-15-9-7-14(17)8-10-15/h1,7-10H,4-6,11-13H2,2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-prop-2-ynylguanidine?
1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-prop-2-ynylguanidine has a molecular weight of 291.37 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-prop-2-ynylguanidine is sourced from PubChem (CID 136819075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).