1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C18H27F2N3O2 — CID 111965857

IUPAC1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCCc1cc(F)ccc1F
InChIInChI=1S/C18H27F2N3O2/c1-21-18(22-8-3-10-24-13-16-4-2-11-25-16)23-9-7-14-12-15(19)5-6-17(14)20/h5-6,12,16H,2-4,7-11,13H2,1H3,(H2,21,22,23)
InChIKeyBMBNZPKBMUFWQM-UHFFFAOYSA-N
MW355.43 g/mol
LogP2.26
Rot. Bonds9

About 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111965857) has the molecular formula C18H27F2N3O2 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111965857
Molecular FormulaC18H27F2N3O2
Molecular Weight355.43 g/mol
Exact Mass355.21
IUPAC Name1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCCc1cc(F)ccc1F
InChIInChI=1S/C18H27F2N3O2/c1-21-18(22-8-3-10-24-13-16-4-2-11-25-16)23-9-7-14-12-15(19)5-6-17(14)20/h5-6,12,16H,2-4,7-11,13H2,1H3,(H2,21,22,23)
InChIKeyBMBNZPKBMUFWQM-UHFFFAOYSA-N
XLogP2.26
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.26
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-(2,5-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111965491
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111965827
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111566629
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111566628
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408260
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407594
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111785223
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111358528
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409228
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111588432
1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111780840
1-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111840274

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111965857) is 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCCO1)NCCc1cc(F)ccc1F.
What is the InChIKey of 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is BMBNZPKBMUFWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O2/c1-21-18(22-8-3-10-24-13-16-4-2-11-25-16)23-9-7-14-12-15(19)5-6-17(14)20/h5-6,12,16H,2-4,7-11,13H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 355.43 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111965857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).