1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide

C22H35FIN3O2 — CID 111392614

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCOCC1)NCCCOCC1CC1.I
InChIInChI=1S/C22H34FN3O2.HI/c1-2-24-21(25-12-3-13-28-16-18-4-5-18)26-17-22(10-14-27-15-11-22)19-6-8-20(23)9-7-19;/h6-9,18H,2-5,10-17H2,1H3,(H2,24,25,26);1H
InChIKeyWKLOWWHFRMCOLP-UHFFFAOYSA-N
MW519.44 g/mol
LogP3.86
Rot. Bonds10

About 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111392614) has the molecular formula C22H35FIN3O2 and a molecular weight of 519.44 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
PubChem CID111392614
Molecular FormulaC22H35FIN3O2
Molecular Weight519.44 g/mol
Exact Mass519.18
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCOCC1)NCCCOCC1CC1.I
InChIInChI=1S/C22H34FN3O2.HI/c1-2-24-21(25-12-3-13-28-16-18-4-5-18)26-17-22(10-14-27-15-11-22)19-6-8-20(23)9-7-19;/h6-9,18H,2-5,10-17H2,1H3,(H2,24,25,26);1H
InChIKeyWKLOWWHFRMCOLP-UHFFFAOYSA-N
XLogP3.86
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 53.86
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-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644607
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643425
1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111151250
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111648476
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645524
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111839798
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646781
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111407022
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976134
tert-butyl N-[3-[[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886750
2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648079
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111393274

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide (CID 111392614) is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2ccc(F)cc2)CCOCC1)NCCCOCC1CC1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is WKLOWWHFRMCOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN3O2.HI/c1-2-24-21(25-12-3-13-28-16-18-4-5-18)26-17-22(10-14-27-15-11-22)19-6-8-20(23)9-7-19;/h6-9,18H,2-5,10-17H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 519.44 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111392614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).