1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide

C18H22F2IN3 — CID 111785338

IUPAC1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(F)ccc1F)NCC(C)c1ccccc1.I
InChIInChI=1S/C18H21F2N3.HI/c1-13(14-6-4-3-5-7-14)11-22-18(21-2)23-12-15-10-16(19)8-9-17(15)20;/h3-10,13H,11-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyYYPJZZRQYMOMIU-UHFFFAOYSA-N
MW445.30 g/mol
LogP4.05
Rot. Bonds5

About 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111785338) has the molecular formula C18H22F2IN3 and a molecular weight of 445.30 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
PubChem CID111785338
Molecular FormulaC18H22F2IN3
Molecular Weight445.30 g/mol
Exact Mass445.08
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(F)ccc1F)NCC(C)c1ccccc1.I
InChIInChI=1S/C18H21F2N3.HI/c1-13(14-6-4-3-5-7-14)11-22-18(21-2)23-12-15-10-16(19)8-9-17(15)20;/h3-10,13H,11-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyYYPJZZRQYMOMIU-UHFFFAOYSA-N
XLogP4.05
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(2,5-difluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 111901791
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 111545893
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111902422
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342613
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342612
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 110953981
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342922
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111785895
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111901474
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111780718
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine
CID 110953982

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide (CID 111785338) is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide is C/N=C(/NCc1cc(F)ccc1F)NCC(C)c1ccccc1.I.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is YYPJZZRQYMOMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3.HI/c1-13(14-6-4-3-5-7-14)11-22-18(21-2)23-12-15-10-16(19)8-9-17(15)20;/h3-10,13H,11-12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 445.30 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111785338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).