1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide

C17H28F2IN3O — CID 111783091

IUPAC1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/Cc1cc(F)ccc1F)NCC.I
InChIInChI=1S/C17H27F2N3O.HI/c1-3-5-10-23-11-6-9-21-17(20-4-2)22-13-14-12-15(18)7-8-16(14)19;/h7-8,12H,3-6,9-11,13H2,1-2H3,(H2,20,21,22);1H
InChIKeyIXJDQERGTRSRMZ-UHFFFAOYSA-N
MW455.33 g/mol
LogP3.84
Rot. Bonds10

About 1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide

1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111783091) has the molecular formula C17H28F2IN3O and a molecular weight of 455.33 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111783091
Molecular FormulaC17H28F2IN3O
Molecular Weight455.33 g/mol
Exact Mass455.12
IUPAC Name1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/Cc1cc(F)ccc1F)NCC.I
InChIInChI=1S/C17H27F2N3O.HI/c1-3-5-10-23-11-6-9-21-17(20-4-2)22-13-14-12-15(18)7-8-16(14)19;/h7-8,12H,3-6,9-11,13H2,1-2H3,(H2,20,21,22);1H
InChIKeyIXJDQERGTRSRMZ-UHFFFAOYSA-N
XLogP3.84
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 53.84
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-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111781289
1-(3-butoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111783070
1-[4-(diethylamino)butyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111903078
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111903006
tert-butyl N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111902202
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111903056
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901969
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
CID 111901681
N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111903290
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111265524
2-[(2,5-difluorophenyl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111902011
1-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111781809

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111783091) is 1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide is CCCCOCCCN/C(=N/Cc1cc(F)ccc1F)NCC.I.
What is the InChIKey of 1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is IXJDQERGTRSRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N3O.HI/c1-3-5-10-23-11-6-9-21-17(20-4-2)22-13-14-12-15(18)7-8-16(14)19;/h7-8,12H,3-6,9-11,13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 455.33 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111783091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).