1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-propylguanidine

C18H22FN3O — CID 111975693

IUPAC1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-propylguanidine
SMILESCCC/N=C(\N)NCCc1ccc(Oc2ccccc2)c(F)c1
InChIInChI=1S/C18H22FN3O/c1-2-11-21-18(20)22-12-10-14-8-9-17(16(19)13-14)23-15-6-4-3-5-7-15/h3-9,13H,2,10-12H2,1H3,(H3,20,21,22)
InChIKeyFOKUVMLWHOHQQQ-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.47
Rot. Bonds7

About 1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-propylguanidine

1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-propylguanidine (PubChem CID 111975693) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-propylguanidine.

Molecular Properties

Compound Name1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-propylguanidine
PubChem CID111975693
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-propylguanidine
SMILESCCC/N=C(\N)NCCc1ccc(Oc2ccccc2)c(F)c1
InChIInChI=1S/C18H22FN3O/c1-2-11-21-18(20)22-12-10-14-8-9-17(16(19)13-14)23-15-6-4-3-5-7-15/h3-9,13H,2,10-12H2,1H3,(H3,20,21,22)
InChIKeyFOKUVMLWHOHQQQ-UHFFFAOYSA-N
XLogP3.47
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.47
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'}

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Related Compounds

2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-propylguanidine
CID 111083129
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111036916
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787
2-[2-(2,6-difluorophenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111060703
1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine
CID 62362687
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028429
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111096788
2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111800539
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3-fluorophenyl)propyl]guanidine;hydroiodide
CID 111807113
2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111083165
(3-fluoro-4-phenoxyphenyl)methanol
CID 28946102

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-propylguanidine?
The IUPAC name of 1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-propylguanidine (CID 111975693) is 1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-propylguanidine.
What is the SMILES notation for 1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-propylguanidine?
The canonical SMILES for 1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-propylguanidine is CCC/N=C(\N)NCCc1ccc(Oc2ccccc2)c(F)c1.
What is the InChIKey of 1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-propylguanidine?
The InChIKey is FOKUVMLWHOHQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-2-11-21-18(20)22-12-10-14-8-9-17(16(19)13-14)23-15-6-4-3-5-7-15/h3-9,13H,2,10-12H2,1H3,(H3,20,21,22).
What are the key properties of 1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-propylguanidine?
1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-propylguanidine has a molecular weight of 315.39 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-propylguanidine is sourced from PubChem (CID 111975693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).