1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide

C15H23FIN3O — CID 110988257

IUPAC1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOc1ccc(F)cc1)NC1CC1.I
InChIInChI=1S/C15H22FN3O.HI/c1-2-17-15(19-13-6-7-13)18-10-3-11-20-14-8-4-12(16)5-9-14;/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3,(H2,17,18,19);1H
InChIKeyXRGLZEYITCERGK-UHFFFAOYSA-N
MW407.27 g/mol
LogP2.93
Rot. Bonds7

About 1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide

1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide (PubChem CID 110988257) has the molecular formula C15H23FIN3O and a molecular weight of 407.27 g/mol. Its IUPAC name is 1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
PubChem CID110988257
Molecular FormulaC15H23FIN3O
Molecular Weight407.27 g/mol
Exact Mass407.09
IUPAC Name1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOc1ccc(F)cc1)NC1CC1.I
InChIInChI=1S/C15H22FN3O.HI/c1-2-17-15(19-13-6-7-13)18-10-3-11-20-14-8-4-12(16)5-9-14;/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3,(H2,17,18,19);1H
InChIKeyXRGLZEYITCERGK-UHFFFAOYSA-N
XLogP2.93
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 52.93
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111142456
1-cyclopentyl-3-ethyl-2-[3-(4-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 110989774
1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018579
1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 110988509
1-cyclopropyl-2-[2-(3,4-difluorophenoxy)ethyl]-3-ethylguanidine;hydroiodide
CID 111548994
1-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111790858
1-ethyl-2-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940231
1-cyclopropyl-2-[2-(2,4-difluorophenoxy)ethyl]-3-ethylguanidine
CID 111548975
1-butan-2-yl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 110943993
1-cyclopropyl-3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 110989094
1-ethyl-2-(3-phenoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018552
2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190812

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide (CID 110988257) is 1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOc1ccc(F)cc1)NC1CC1.I.
What is the InChIKey of 1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide?
The InChIKey is XRGLZEYITCERGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O.HI/c1-2-17-15(19-13-6-7-13)18-10-3-11-20-14-8-4-12(16)5-9-14;/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide?
1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide has a molecular weight of 407.27 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110988257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).