1-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine

C17H27F2N3O2 — CID 111783119

IUPAC1-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCCOc1ccc(F)cc1F
InChIInChI=1S/C17H27F2N3O2/c1-3-4-10-23-11-5-8-21-17(20-2)22-9-12-24-16-7-6-14(18)13-15(16)19/h6-7,13H,3-5,8-12H2,1-2H3,(H2,20,21,22)
InChIKeyRQUWGCRBMVWABX-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.72
Rot. Bonds11

About 1-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine

1-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine (PubChem CID 111783119) has the molecular formula C17H27F2N3O2 and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine
PubChem CID111783119
Molecular FormulaC17H27F2N3O2
Molecular Weight343.42 g/mol
Exact Mass343.21
IUPAC Name1-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCCOc1ccc(F)cc1F
InChIInChI=1S/C17H27F2N3O2/c1-3-4-10-23-11-5-8-21-17(20-2)22-9-12-24-16-7-6-14(18)13-15(16)19/h6-7,13H,3-5,8-12H2,1-2H3,(H2,20,21,22)
InChIKeyRQUWGCRBMVWABX-UHFFFAOYSA-N
XLogP2.72
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,4-difluorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111787304
1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine
CID 111782778
1-(3-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111833324
1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111787095
1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783175
1-(2-butoxyethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229636
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111787269
1-(2-ethoxyethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111896666
2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine
CID 111752187
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111240744
1-(2-butoxyethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361650

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine (CID 111783119) is 1-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine is CCCCOCCCN/C(=N\C)NCCOc1ccc(F)cc1F.
What is the InChIKey of 1-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine?
The InChIKey is RQUWGCRBMVWABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N3O2/c1-3-4-10-23-11-5-8-21-17(20-2)22-9-12-24-16-7-6-14(18)13-15(16)19/h6-7,13H,3-5,8-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine?
1-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine has a molecular weight of 343.42 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine is sourced from PubChem (CID 111783119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).