1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C22H28FIN4O2 — CID 111503666

IUPAC1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C22H27FN4O2.HI/c1-16(29-20-6-3-5-18(23)13-20)14-25-22(24-2)26-15-17-8-10-19(11-9-17)27-12-4-7-21(27)28;/h3,5-6,8-11,13,16H,4,7,12,14-15H2,1-2H3,(H2,24,25,26);1H
InChIKeyCOGRWUSBXVLPFE-UHFFFAOYSA-N
MW526.39 g/mol
LogP3.70
Rot. Bonds7

About 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111503666) has the molecular formula C22H28FIN4O2 and a molecular weight of 526.39 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111503666
Molecular FormulaC22H28FIN4O2
Molecular Weight526.39 g/mol
Exact Mass526.12
IUPAC Name1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C22H27FN4O2.HI/c1-16(29-20-6-3-5-18(23)13-20)14-25-22(24-2)26-15-17-8-10-19(11-9-17)27-12-4-7-21(27)28;/h3,5-6,8-11,13,16H,4,7,12,14-15H2,1-2H3,(H2,24,25,26);1H
InChIKeyCOGRWUSBXVLPFE-UHFFFAOYSA-N
XLogP3.70
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.39
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793
N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111413785
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681899
1-[2-(3-fluorophenoxy)propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111681528
methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111681647
1-[(4-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681671
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412906
2-[3-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111769150
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-phenylpropyl)guanidine
CID 111342361
1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111681188

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111503666) is 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCC(C)Oc1cccc(F)c1.I.
What is the InChIKey of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is COGRWUSBXVLPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2.HI/c1-16(29-20-6-3-5-18(23)13-20)14-25-22(24-2)26-15-17-8-10-19(11-9-17)27-12-4-7-21(27)28;/h3,5-6,8-11,13,16H,4,7,12,14-15H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 526.39 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111503666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).