1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine

C18H28FN3O — CID 111238889

IUPAC1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NC1CC1c1ccccc1F
InChIInChI=1S/C18H28FN3O/c1-3-4-11-23-12-7-10-21-18(20-2)22-17-13-15(17)14-8-5-6-9-16(14)19/h5-6,8-9,15,17H,3-4,7,10-13H2,1-2H3,(H2,20,21,22)
InChIKeyHVORDCJRRXUJIB-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.05
Rot. Bonds9

About 1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine

1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine (PubChem CID 111238889) has the molecular formula C18H28FN3O and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine
PubChem CID111238889
Molecular FormulaC18H28FN3O
Molecular Weight321.44 g/mol
Exact Mass321.22
IUPAC Name1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NC1CC1c1ccccc1F
InChIInChI=1S/C18H28FN3O/c1-3-4-11-23-12-7-10-21-18(20-2)22-17-13-15(17)14-8-5-6-9-16(14)19/h5-6,8-9,15,17H,3-4,7,10-13H2,1-2H3,(H2,20,21,22)
InChIKeyHVORDCJRRXUJIB-UHFFFAOYSA-N
XLogP3.05
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.05
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-[2-(2-fluorophenyl)cyclopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405267
1-[2-(2-fluorophenyl)cyclopropyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942222
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198612
1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 111792647
1-[2-(2-fluorophenyl)cyclopropyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410312
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111790435
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405667
2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111946038
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine
CID 111880023
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111896762
1-[2-(2-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110938675
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3-methoxypropyl)guanidine
CID 110976217

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine (CID 111238889) is 1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine is CCCCOCCCN/C(=N\C)NC1CC1c1ccccc1F.
What is the InChIKey of 1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine?
The InChIKey is HVORDCJRRXUJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O/c1-3-4-11-23-12-7-10-21-18(20-2)22-17-13-15(17)14-8-5-6-9-16(14)19/h5-6,8-9,15,17H,3-4,7,10-13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine?
1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine has a molecular weight of 321.44 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine is sourced from PubChem (CID 111238889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).