1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

C22H30F2IN5O2 — CID 111921738

IUPAC1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1ccccc1=O)NC1CCN(c2ccccc2OC(F)F)C1.I
InChIInChI=1S/C22H29F2N5O2.HI/c1-25-22(26-12-5-7-14-28-13-6-4-10-20(28)30)27-17-11-15-29(16-17)18-8-2-3-9-19(18)31-21(23)24;/h2-4,6,8-10,13,17,21H,5,7,11-12,14-16H2,1H3,(H2,25,26,27);1H
InChIKeyQHUQLISDXSOSSR-UHFFFAOYSA-N
MW561.42 g/mol
LogP3.29
Rot. Bonds9

About 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 111921738) has the molecular formula C22H30F2IN5O2 and a molecular weight of 561.42 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
PubChem CID111921738
Molecular FormulaC22H30F2IN5O2
Molecular Weight561.42 g/mol
Exact Mass561.14
IUPAC Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1ccccc1=O)NC1CCN(c2ccccc2OC(F)F)C1.I
InChIInChI=1S/C22H29F2N5O2.HI/c1-25-22(26-12-5-7-14-28-13-6-4-10-20(28)30)27-17-11-15-29(16-17)18-8-2-3-9-19(18)31-21(23)24;/h2-4,6,8-10,13,17,21H,5,7,11-12,14-16H2,1H3,(H2,25,26,27);1H
InChIKeyQHUQLISDXSOSSR-UHFFFAOYSA-N
XLogP3.29
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.42
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111922151
methyl 6-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111921914
N-[2-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111921921
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111917252
N-[2-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111922035
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111922129
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111921686
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914971
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111921491
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914972
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111921828
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111921927

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 111921738) is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is C/N=C(\NCCCCn1ccccc1=O)NC1CCN(c2ccccc2OC(F)F)C1.I.
What is the InChIKey of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The InChIKey is QHUQLISDXSOSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5O2.HI/c1-25-22(26-12-5-7-14-28-13-6-4-10-20(28)30)27-17-11-15-29(16-17)18-8-2-3-9-19(18)31-21(23)24;/h2-4,6,8-10,13,17,21H,5,7,11-12,14-16H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 561.42 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111921738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).