1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C18H30F2IN3O2 — CID 111692925

IUPAC1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCCCOCCOCCN/C(=N\C)NCCc1cc(F)cc(F)c1.I
InChIInChI=1S/C18H29F2N3O2.HI/c1-3-4-8-24-10-11-25-9-7-23-18(21-2)22-6-5-15-12-16(19)14-17(20)13-15;/h12-14H,3-11H2,1-2H3,(H2,21,22,23);1H
InChIKeySOOXQNZBBUTGTP-UHFFFAOYSA-N
MW485.36 g/mol
LogP3.12
Rot. Bonds12

About 1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111692925) has the molecular formula C18H30F2IN3O2 and a molecular weight of 485.36 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111692925
Molecular FormulaC18H30F2IN3O2
Molecular Weight485.36 g/mol
Exact Mass485.14
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCCCOCCOCCN/C(=N\C)NCCc1cc(F)cc(F)c1.I
InChIInChI=1S/C18H29F2N3O2.HI/c1-3-4-8-24-10-11-25-9-7-23-18(21-2)22-6-5-15-12-16(19)14-17(20)13-15;/h12-14H,3-11H2,1-2H3,(H2,21,22,23);1H
InChIKeySOOXQNZBBUTGTP-UHFFFAOYSA-N
XLogP3.12
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 53.12
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-butoxyethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229636
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111128529
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111391622
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-(2-butoxyethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361650
1-(2-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine
CID 111196648
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111391623
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111694115
1-[2-(2-butoxyethoxy)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111491655
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111693992
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111988988
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111499345

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111692925) is 1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide is CCCCOCCOCCN/C(=N\C)NCCc1cc(F)cc(F)c1.I.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is SOOXQNZBBUTGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F2N3O2.HI/c1-3-4-8-24-10-11-25-9-7-23-18(21-2)22-6-5-15-12-16(19)14-17(20)13-15;/h12-14H,3-11H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 485.36 g/mol, XLogP of 3.12, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111692925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).