1-[2-(2,4-difluorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C18H23F2IN4 — CID 111758864

IUPAC1-[2-(2,4-difluorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCC(C)c1ccc(F)cc1F.I
InChIInChI=1S/C18H22F2N4.HI/c1-3-21-18(24-12-15-6-4-5-9-22-15)23-11-13(2)16-8-7-14(19)10-17(16)20;/h4-10,13H,3,11-12H2,1-2H3,(H2,21,23,24);1H
InChIKeyPMWQGNYPNZWEKU-UHFFFAOYSA-N
MW460.31 g/mol
LogP3.84
Rot. Bonds6

About 1-[2-(2,4-difluorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-[2-(2,4-difluorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111758864) has the molecular formula C18H23F2IN4 and a molecular weight of 460.31 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID111758864
Molecular FormulaC18H23F2IN4
Molecular Weight460.31 g/mol
Exact Mass460.09
IUPAC Name1-[2-(2,4-difluorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCC(C)c1ccc(F)cc1F.I
InChIInChI=1S/C18H22F2N4.HI/c1-3-21-18(24-12-15-6-4-5-9-22-15)23-11-13(2)16-8-7-14(19)10-17(16)20;/h4-10,13H,3,11-12H2,1-2H3,(H2,21,23,24);1H
InChIKeyPMWQGNYPNZWEKU-UHFFFAOYSA-N
XLogP3.84
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.31
LogP ≤ 53.84
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-[2-(2,6-dichlorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970221
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111965389
1-ethyl-3-(2-ethylbutyl)-2-(pyridin-2-ylmethyl)guanidine
CID 111547627
1-ethyl-3-propan-2-yl-2-(pyridin-2-ylmethyl)guanidine
CID 111123683
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969673
1-[2-(2-chlorophenoxy)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111493925
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969991
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 111493980
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
1-ethyl-3-[2-(4-methoxyphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 111547547
1-[2-(2-bromophenoxy)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111968069
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111569141

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,4-difluorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 111758864) is 1-[2-(2,4-difluorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccn1)NCC(C)c1ccc(F)cc1F.I.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is PMWQGNYPNZWEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4.HI/c1-3-21-18(24-12-15-6-4-5-9-22-15)23-11-13(2)16-8-7-14(19)10-17(16)20;/h4-10,13H,3,11-12H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-[2-(2,4-difluorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-[2-(2,4-difluorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 460.31 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111758864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).