1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

C19H31FIN3O2 — CID 111638861

IUPAC1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCCOCCOC.I
InChIInChI=1S/C19H30FN3O2.HI/c1-3-21-18(22-10-5-11-25-13-12-24-2)23-15-19(8-9-19)16-6-4-7-17(20)14-16;/h4,6-7,14H,3,5,8-13,15H2,1-2H3,(H2,21,22,23);1H
InChIKeyCYOKIXQSABQAHI-UHFFFAOYSA-N
MW479.38 g/mol
LogP3.08
Rot. Bonds11

About 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (PubChem CID 111638861) has the molecular formula C19H31FIN3O2 and a molecular weight of 479.38 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
PubChem CID111638861
Molecular FormulaC19H31FIN3O2
Molecular Weight479.38 g/mol
Exact Mass479.14
IUPAC Name1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCCOCCOC.I
InChIInChI=1S/C19H30FN3O2.HI/c1-3-21-18(22-10-5-11-25-13-12-24-2)23-15-19(8-9-19)16-6-4-7-17(20)14-16;/h4,6-7,14H,3,5,8-13,15H2,1-2H3,(H2,21,22,23);1H
InChIKeyCYOKIXQSABQAHI-UHFFFAOYSA-N
XLogP3.08
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111407022
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxypropyl)guanidine
CID 110973559
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111405340
1-(2-ethoxyethyl)-3-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111639072
ethyl 4-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111639461
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976134
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404247
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111638709
1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111150425
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111638710
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111639137
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111876974

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (CID 111638861) is 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCCOCCOC.I.
What is the InChIKey of 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The InChIKey is CYOKIXQSABQAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O2.HI/c1-3-21-18(22-10-5-11-25-13-12-24-2)23-15-19(8-9-19)16-6-4-7-17(20)14-16;/h4,6-7,14H,3,5,8-13,15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide has a molecular weight of 479.38 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111638861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).