2-ethyl-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide

C21H27FIN3O — CID 111382488

IUPAC2-ethyl-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide
SMILESCC/N=C(/NC(C)c1ccc(OC)c(F)c1)NC1CC1c1ccccc1.I
InChIInChI=1S/C21H26FN3O.HI/c1-4-23-21(25-19-13-17(19)15-8-6-5-7-9-15)24-14(2)16-10-11-20(26-3)18(22)12-16;/h5-12,14,17,19H,4,13H2,1-3H3,(H2,23,24,25);1H
InChIKeyVWSHPTUCHMRJQO-UHFFFAOYSA-N
MW483.37 g/mol
LogP4.62
Rot. Bonds6

About 2-ethyl-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide

2-ethyl-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide (PubChem CID 111382488) has the molecular formula C21H27FIN3O and a molecular weight of 483.37 g/mol. Its IUPAC name is 2-ethyl-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-ethyl-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide
PubChem CID111382488
Molecular FormulaC21H27FIN3O
Molecular Weight483.37 g/mol
Exact Mass483.12
IUPAC Name2-ethyl-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide
SMILESCC/N=C(/NC(C)c1ccc(OC)c(F)c1)NC1CC1c1ccccc1.I
InChIInChI=1S/C21H26FN3O.HI/c1-4-23-21(25-19-13-17(19)15-8-6-5-7-9-15)24-14(2)16-10-11-20(26-3)18(22)12-16;/h5-12,14,17,19H,4,13H2,1-3H3,(H2,23,24,25);1H
InChIKeyVWSHPTUCHMRJQO-UHFFFAOYSA-N
XLogP4.62
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 54.62
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-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111324347
1-tert-butyl-2-ethyl-3-(2-phenylcyclopropyl)guanidine
CID 110967358
N-[2-[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111382462
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111382468
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2,2-diphenylacetamide
CID 9051417
(1S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-phenylethanamine
CID 81350523
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-phenylpropan-1-amine
CID 43724000
cis-(1S,2R)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 51708004
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-phenoxyacetamide
CID 9051371
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenylcyclopropyl)guanidine
CID 111046099
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43190042
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-propylcyclopropan-1-amine
CID 103902769

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 2-ethyl-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide (CID 111382488) is 2-ethyl-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-ethyl-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 2-ethyl-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide is CC/N=C(/NC(C)c1ccc(OC)c(F)c1)NC1CC1c1ccccc1.I.
What is the InChIKey of 2-ethyl-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
The InChIKey is VWSHPTUCHMRJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O.HI/c1-4-23-21(25-19-13-17(19)15-8-6-5-7-9-15)24-14(2)16-10-11-20(26-3)18(22)12-16;/h5-12,14,17,19H,4,13H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-ethyl-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
2-ethyl-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide has a molecular weight of 483.37 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111382488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).