1-butan-2-yl-3-ethyl-2-[4-(4-fluorophenoxy)butyl]guanidine

C17H28FN3O — CID 110944780

IUPAC1-butan-2-yl-3-ethyl-2-[4-(4-fluorophenoxy)butyl]guanidine
SMILESCCN/C(=N\CCCCOc1ccc(F)cc1)NC(C)CC
InChIInChI=1S/C17H28FN3O/c1-4-14(3)21-17(19-5-2)20-12-6-7-13-22-16-10-8-15(18)9-11-16/h8-11,14H,4-7,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyAZGNVZCQGFQGJK-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.34
Rot. Bonds9

About 1-butan-2-yl-3-ethyl-2-[4-(4-fluorophenoxy)butyl]guanidine

1-butan-2-yl-3-ethyl-2-[4-(4-fluorophenoxy)butyl]guanidine (PubChem CID 110944780) has the molecular formula C17H28FN3O and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[4-(4-fluorophenoxy)butyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[4-(4-fluorophenoxy)butyl]guanidine
PubChem CID110944780
Molecular FormulaC17H28FN3O
Molecular Weight309.43 g/mol
Exact Mass309.22
IUPAC Name1-butan-2-yl-3-ethyl-2-[4-(4-fluorophenoxy)butyl]guanidine
SMILESCCN/C(=N\CCCCOc1ccc(F)cc1)NC(C)CC
InChIInChI=1S/C17H28FN3O/c1-4-14(3)21-17(19-5-2)20-12-6-7-13-22-16-10-8-15(18)9-11-16/h8-11,14H,4-7,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyAZGNVZCQGFQGJK-UHFFFAOYSA-N
XLogP3.34
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.34
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

1-butan-2-yl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 110943993
1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-prop-2-ynylguanidine
CID 136819075
1-ethyl-2-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940231
1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018579
1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127351
1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 110988257
1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine
CID 110943608
1-butan-2-yl-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110944617
1-butan-2-yl-3-ethyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111545502
1-butan-2-yl-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 110945412
1-butan-2-yl-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
CID 110945780
N-[3-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide
CID 110945734

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[4-(4-fluorophenoxy)butyl]guanidine?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[4-(4-fluorophenoxy)butyl]guanidine (CID 110944780) is 1-butan-2-yl-3-ethyl-2-[4-(4-fluorophenoxy)butyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[4-(4-fluorophenoxy)butyl]guanidine?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[4-(4-fluorophenoxy)butyl]guanidine is CCN/C(=N\CCCCOc1ccc(F)cc1)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[4-(4-fluorophenoxy)butyl]guanidine?
The InChIKey is AZGNVZCQGFQGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O/c1-4-14(3)21-17(19-5-2)20-12-6-7-13-22-16-10-8-15(18)9-11-16/h8-11,14H,4-7,12-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-butan-2-yl-3-ethyl-2-[4-(4-fluorophenoxy)butyl]guanidine?
1-butan-2-yl-3-ethyl-2-[4-(4-fluorophenoxy)butyl]guanidine has a molecular weight of 309.43 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-[4-(4-fluorophenoxy)butyl]guanidine is sourced from PubChem (CID 110944780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).