1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine

C12H18FN3O — CID 113399815

IUPAC1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine
SMILESCCC/N=C(\N)Nc1ccc(OCC)c(F)c1
InChIInChI=1S/C12H18FN3O/c1-3-7-15-12(14)16-9-5-6-11(17-4-2)10(13)8-9/h5-6,8H,3-4,7H2,1-2H3,(H3,14,15,16)
InChIKeyDJZAEUZMYPOOKL-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.36
Rot. Bonds5

About 1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine

1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine (PubChem CID 113399815) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine.

Molecular Properties

Compound Name1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine
PubChem CID113399815
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine
SMILESCCC/N=C(\N)Nc1ccc(OCC)c(F)c1
InChIInChI=1S/C12H18FN3O/c1-3-7-15-12(14)16-9-5-6-11(17-4-2)10(13)8-9/h5-6,8H,3-4,7H2,1-2H3,(H3,14,15,16)
InChIKeyDJZAEUZMYPOOKL-UHFFFAOYSA-N
XLogP2.36
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.36
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

1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
1-(4-ethoxyphenyl)-2-propylguanidine;hydrochloride
CID 90644750
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine
CID 111105561
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-amino-3-(4-ethoxy-3-fluorophenyl)-2-methylguanidine
CID 116511010
methyl N-(4-ethoxy-3-fluorophenyl)carbamate
CID 110777389
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111752239
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111752240
3-amino-N-(4-ethoxy-3-fluorophenyl)propanamide
CID 96672740
1-amino-3-(3-fluoro-4-methoxyphenyl)-2-propylguanidine
CID 116513185
1-(3,5-difluorophenyl)-2-propylguanidine
CID 62378719
1-amino-3-(3,4-diethoxyphenyl)-2-propylguanidine
CID 116512039

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine?
The IUPAC name of 1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine (CID 113399815) is 1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine.
What is the SMILES notation for 1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine?
The canonical SMILES for 1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine is CCC/N=C(\N)Nc1ccc(OCC)c(F)c1.
What is the InChIKey of 1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine?
The InChIKey is DJZAEUZMYPOOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O/c1-3-7-15-12(14)16-9-5-6-11(17-4-2)10(13)8-9/h5-6,8H,3-4,7H2,1-2H3,(H3,14,15,16).
What are the key properties of 1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine?
1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine has a molecular weight of 239.29 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine is sourced from PubChem (CID 113399815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).