1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C20H33FIN3O3 — CID 111987520

IUPAC1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC(C)Oc1ccc(F)cc1.I
InChIInChI=1S/C20H32FN3O3.HI/c1-16(27-19-6-4-18(21)5-7-19)14-24-20(22-2)23-10-3-11-26-15-17-8-12-25-13-9-17;/h4-7,16-17H,3,8-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyATKMVZGQXPLBPK-UHFFFAOYSA-N
MW509.40 g/mol
LogP3.21
Rot. Bonds10

About 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111987520) has the molecular formula C20H33FIN3O3 and a molecular weight of 509.40 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111987520
Molecular FormulaC20H33FIN3O3
Molecular Weight509.40 g/mol
Exact Mass509.16
IUPAC Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC(C)Oc1ccc(F)cc1.I
InChIInChI=1S/C20H32FN3O3.HI/c1-16(27-19-6-4-18(21)5-7-19)14-24-20(22-2)23-10-3-11-26-15-17-8-12-25-13-9-17;/h4-7,16-17H,3,8-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyATKMVZGQXPLBPK-UHFFFAOYSA-N
XLogP3.21
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643263
1-[2-(4-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494395
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide
CID 111642466
1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678445
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111497509
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643681
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642382
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111677880
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642845
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111311912
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451
1-[2-(2-chlorophenoxy)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111499754

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111987520) is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOCC1)NCC(C)Oc1ccc(F)cc1.I.
What is the InChIKey of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is ATKMVZGQXPLBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O3.HI/c1-16(27-19-6-4-18(21)5-7-19)14-24-20(22-2)23-10-3-11-26-15-17-8-12-25-13-9-17;/h4-7,16-17H,3,8-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 509.40 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111987520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).