1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C18H21F2IN4 — CID 111790383

IUPAC1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NC1CC1c1c(F)cccc1F.I
InChIInChI=1S/C18H20F2N4.HI/c1-2-21-18(23-11-12-6-3-4-9-22-12)24-16-10-13(16)17-14(19)7-5-8-15(17)20;/h3-9,13,16H,2,10-11H2,1H3,(H2,21,23,24);1H
InChIKeyXXHJAJRPOQRLBT-UHFFFAOYSA-N
MW458.29 g/mol
LogP3.59
Rot. Bonds5

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

1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111790383) has the molecular formula C18H21F2IN4 and a molecular weight of 458.29 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID111790383
Molecular FormulaC18H21F2IN4
Molecular Weight458.29 g/mol
Exact Mass458.08
IUPAC Name1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NC1CC1c1c(F)cccc1F.I
InChIInChI=1S/C18H20F2N4.HI/c1-2-21-18(23-11-12-6-3-4-9-22-12)24-16-10-13(16)17-14(19)7-5-8-15(17)20;/h3-9,13,16H,2,10-11H2,1H3,(H2,21,23,24);1H
InChIKeyXXHJAJRPOQRLBT-UHFFFAOYSA-N
XLogP3.59
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.29
LogP ≤ 53.59
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-ethyl-3-(2-propylcyclopropyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547404
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111797171
1-ethyl-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-2-ylmethyl)guanidine
CID 129446400
1-ethyl-3-(4-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine
CID 111256893
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111877779
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-(2-morpholin-4-ylethyl)guanidine
CID 111793180
1-ethyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110969830
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
2-[(2,6-difluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 75496465
1-ethyl-3-(2-ethylbutyl)-2-(pyridin-2-ylmethyl)guanidine
CID 111547627
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707883
1-ethyl-3-propan-2-yl-2-(pyridin-2-ylmethyl)guanidine
CID 111123683

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 111790383) is 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccn1)NC1CC1c1c(F)cccc1F.I.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is XXHJAJRPOQRLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4.HI/c1-2-21-18(23-11-12-6-3-4-9-22-12)24-16-10-13(16)17-14(19)7-5-8-15(17)20;/h3-9,13,16H,2,10-11H2,1H3,(H2,21,23,24);1H.
What are the key properties of 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 458.29 g/mol, XLogP of 3.59, 5 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)cyclopropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111790383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).