1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide

C14H22F2IN3O — CID 110940029

IUPAC1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCOC)NCCc1c(F)cccc1F.I
InChIInChI=1S/C14H21F2N3O.HI/c1-3-17-14(19-9-10-20-2)18-8-7-11-12(15)5-4-6-13(11)16;/h4-6H,3,7-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyVXANCDDQFQUXAZ-UHFFFAOYSA-N
MW413.25 g/mol
LogP2.33
Rot. Bonds7

About 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide

1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 110940029) has the molecular formula C14H22F2IN3O and a molecular weight of 413.25 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID110940029
Molecular FormulaC14H22F2IN3O
Molecular Weight413.25 g/mol
Exact Mass413.08
IUPAC Name1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCOC)NCCc1c(F)cccc1F.I
InChIInChI=1S/C14H21F2N3O.HI/c1-3-17-14(19-9-10-20-2)18-8-7-11-12(15)5-4-6-13(11)16;/h4-6H,3,7-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyVXANCDDQFQUXAZ-UHFFFAOYSA-N
XLogP2.33
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.25
LogP ≤ 52.33
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-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945890
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180650
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971842
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111361692
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409462
1-[2-(2,6-difluorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111200344
1-ethyl-2-(2-methoxyethyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110941363
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111544687
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110940306
1-ethyl-2,3-bis(2-methoxyethyl)guanidine
CID 110940924
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110974740
1-amino-3-[2-(2-fluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine
CID 116512075

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide (CID 110940029) is 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide is CCN/C(=N\CCOC)NCCc1c(F)cccc1F.I.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is VXANCDDQFQUXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O.HI/c1-3-17-14(19-9-10-20-2)18-8-7-11-12(15)5-4-6-13(11)16;/h4-6H,3,7-10H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide?
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 413.25 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 110940029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).