1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C18H23F2IN4O — CID 111835802

IUPAC1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccccn1)NCCOc1ccc(F)c(F)c1.I
InChIInChI=1S/C18H22F2N4O.HI/c1-2-21-18(23-10-8-14-5-3-4-9-22-14)24-11-12-25-15-6-7-16(19)17(20)13-15;/h3-7,9,13H,2,8,10-12H2,1H3,(H2,21,23,24);1H
InChIKeyUYWMVJNIWBUFQB-UHFFFAOYSA-N
MW476.31 g/mol
LogP3.15
Rot. Bonds8

About 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide

1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111835802) has the molecular formula C18H23F2IN4O and a molecular weight of 476.31 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111835802
Molecular FormulaC18H23F2IN4O
Molecular Weight476.31 g/mol
Exact Mass476.09
IUPAC Name1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccccn1)NCCOc1ccc(F)c(F)c1.I
InChIInChI=1S/C18H22F2N4O.HI/c1-2-21-18(23-10-8-14-5-3-4-9-22-14)24-11-12-25-15-6-7-16(19)17(20)13-15;/h3-7,9,13H,2,8,10-12H2,1H3,(H2,21,23,24);1H
InChIKeyUYWMVJNIWBUFQB-UHFFFAOYSA-N
XLogP3.15
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.31
LogP ≤ 53.15
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-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191649
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111194200
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
1,3-diethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 86777068
1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 111838827
1-[2-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 111782038
1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111193054
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111169429
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193819
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111604024
2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111500304
N-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111191360

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111835802) is 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCc1ccccn1)NCCOc1ccc(F)c(F)c1.I.
What is the InChIKey of 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is UYWMVJNIWBUFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O.HI/c1-2-21-18(23-10-8-14-5-3-4-9-22-14)24-11-12-25-15-6-7-16(19)17(20)13-15;/h3-7,9,13H,2,8,10-12H2,1H3,(H2,21,23,24);1H.
What are the key properties of 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 476.31 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111835802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).