1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C15H22F2IN3O — CID 111780840

IUPAC1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(F)cc1F)NCC1CCCO1.I
InChIInChI=1S/C15H21F2N3O.HI/c1-18-15(20-10-13-3-2-8-21-13)19-7-6-11-4-5-12(16)9-14(11)17;/h4-5,9,13H,2-3,6-8,10H2,1H3,(H2,18,19,20);1H
InChIKeyRUTSQWYVLCZMJD-UHFFFAOYSA-N
MW425.26 g/mol
LogP2.47
Rot. Bonds5

About 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111780840) has the molecular formula C15H22F2IN3O and a molecular weight of 425.26 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111780840
Molecular FormulaC15H22F2IN3O
Molecular Weight425.26 g/mol
Exact Mass425.08
IUPAC Name1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(F)cc1F)NCC1CCCO1.I
InChIInChI=1S/C15H21F2N3O.HI/c1-18-15(20-10-13-3-2-8-21-13)19-7-6-11-4-5-12(16)9-14(11)17;/h4-5,9,13H,2-3,6-8,10H2,1H3,(H2,18,19,20);1H
InChIKeyRUTSQWYVLCZMJD-UHFFFAOYSA-N
XLogP2.47
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 52.47
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111965491
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137002
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111566639
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111965857
2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044970
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111138526
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137233
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137981
1-[(3-fluorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136641
1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137790
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111920868
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137705

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111780840) is 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCc1ccc(F)cc1F)NCC1CCCO1.I.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is RUTSQWYVLCZMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O.HI/c1-18-15(20-10-13-3-2-8-21-13)19-7-6-11-4-5-12(16)9-14(11)17;/h4-5,9,13H,2-3,6-8,10H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 425.26 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111780840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).