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

C22H34FIN4O — CID 111146886

IUPAC1-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCCC1)NCCCN1CCCC1=O.I
InChIInChI=1S/C22H33FN4O.HI/c1-2-24-21(25-14-6-16-27-15-5-7-20(27)28)26-17-22(12-3-4-13-22)18-8-10-19(23)11-9-18;/h8-11H,2-7,12-17H2,1H3,(H2,24,25,26);1H
InChIKeyDPVARUAIWGJJDR-UHFFFAOYSA-N
MW516.44 g/mol
LogP3.82
Rot. Bonds8

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

1-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111146886) has the molecular formula C22H34FIN4O and a molecular weight of 516.44 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111146886
Molecular FormulaC22H34FIN4O
Molecular Weight516.44 g/mol
Exact Mass516.18
IUPAC Name1-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCCC1)NCCCN1CCCC1=O.I
InChIInChI=1S/C22H33FN4O.HI/c1-2-24-21(25-14-6-16-27-15-5-7-20(27)28)26-17-22(12-3-4-13-22)18-8-10-19(23)11-9-18;/h8-11H,2-7,12-17H2,1H3,(H2,24,25,26);1H
InChIKeyDPVARUAIWGJJDR-UHFFFAOYSA-N
XLogP3.82
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-methoxyphenyl)cyclopentyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111761248
1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111792609
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348458
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147063
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111497311
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147496
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111785488
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976134
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147007
1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111968409
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-(4-fluorophenyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 111700858
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111132096

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111146886) is 1-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2ccc(F)cc2)CCCC1)NCCCN1CCCC1=O.I.
What is the InChIKey of 1-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is DPVARUAIWGJJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O.HI/c1-2-24-21(25-14-6-16-27-15-5-7-20(27)28)26-17-22(12-3-4-13-22)18-8-10-19(23)11-9-18;/h8-11H,2-7,12-17H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 516.44 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111146886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).