1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide

C19H22F2IN3 — CID 111324347

IUPAC1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(/NC(C)c1ccc(F)c(F)c1)NC1CC1c1ccccc1.I
InChIInChI=1S/C19H21F2N3.HI/c1-12(14-8-9-16(20)17(21)10-14)23-19(22-2)24-18-11-15(18)13-6-4-3-5-7-13;/h3-10,12,15,18H,11H2,1-2H3,(H2,22,23,24);1H
InChIKeyTVGGLFJQEAFBCZ-UHFFFAOYSA-N
MW457.31 g/mol
LogP4.36
Rot. Bonds4

About 1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide

1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide (PubChem CID 111324347) has the molecular formula C19H22F2IN3 and a molecular weight of 457.31 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
PubChem CID111324347
Molecular FormulaC19H22F2IN3
Molecular Weight457.31 g/mol
Exact Mass457.08
IUPAC Name1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(/NC(C)c1ccc(F)c(F)c1)NC1CC1c1ccccc1.I
InChIInChI=1S/C19H21F2N3.HI/c1-12(14-8-9-16(20)17(21)10-14)23-19(22-2)24-18-11-15(18)13-6-4-3-5-7-13;/h3-10,12,15,18H,11H2,1-2H3,(H2,22,23,24);1H
InChIKeyTVGGLFJQEAFBCZ-UHFFFAOYSA-N
XLogP4.36
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 54.36
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

2-ethyl-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111382488
1,2-dimethyl-3-(2-phenylcyclopropyl)guanidine
CID 110918454
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111331003
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2-phenylcyclopropan-1-amine
CID 83069385
1,2-dimethyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine
CID 111456401
1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109402479
1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111324307
2-methyl-1-(2-phenylcyclopropyl)-3-prop-2-enylguanidine;hydroiodide
CID 110983175
1-butan-2-yl-2-ethyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 110946243
2-methyl-1-(2-phenylcyclopropyl)-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703340
1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111516004
4-fluoro-3-methyl-N-(2-phenylcyclopropyl)benzamide
CID 63213326

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide (CID 111324347) is 1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide is C/N=C(/NC(C)c1ccc(F)c(F)c1)NC1CC1c1ccccc1.I.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
The InChIKey is TVGGLFJQEAFBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3.HI/c1-12(14-8-9-16(20)17(21)10-14)23-19(22-2)24-18-11-15(18)13-6-4-3-5-7-13;/h3-10,12,15,18H,11H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide has a molecular weight of 457.31 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111324347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).