1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C21H34F2IN5O2 — CID 111921756

IUPAC1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCOCC1)NC1CCN(c2ccccc2OC(F)F)C1.I
InChIInChI=1S/C21H33F2N5O2.HI/c1-2-24-21(25-9-5-10-27-12-14-29-15-13-27)26-17-8-11-28(16-17)18-6-3-4-7-19(18)30-20(22)23;/h3-4,6-7,17,20H,2,5,8-16H2,1H3,(H2,24,25,26);1H
InChIKeyHXDDYAGPWGMLIM-UHFFFAOYSA-N
MW553.44 g/mol
LogP2.76
Rot. Bonds9

About 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111921756) has the molecular formula C21H34F2IN5O2 and a molecular weight of 553.44 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111921756
Molecular FormulaC21H34F2IN5O2
Molecular Weight553.44 g/mol
Exact Mass553.17
IUPAC Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCOCC1)NC1CCN(c2ccccc2OC(F)F)C1.I
InChIInChI=1S/C21H33F2N5O2.HI/c1-2-24-21(25-9-5-10-27-12-14-29-15-13-27)26-17-8-11-28(16-17)18-6-3-4-7-19(18)30-20(22)23;/h3-4,6-7,17,20H,2,5,8-16H2,1H3,(H2,24,25,26);1H
InChIKeyHXDDYAGPWGMLIM-UHFFFAOYSA-N
XLogP2.76
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.44
LogP ≤ 52.76
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-(2-morpholin-4-ylpropyl)guanidine
CID 111922149
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111921976
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111921992
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111922151
methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111921438
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111921433
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111921560
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111921646
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111921791
3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111922086
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111921872
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111921441

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111921756) is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCN1CCOCC1)NC1CCN(c2ccccc2OC(F)F)C1.I.
What is the InChIKey of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is HXDDYAGPWGMLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2N5O2.HI/c1-2-24-21(25-9-5-10-27-12-14-29-15-13-27)26-17-8-11-28(16-17)18-6-3-4-7-19(18)30-20(22)23;/h3-4,6-7,17,20H,2,5,8-16H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 553.44 g/mol, XLogP of 2.76, 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]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111921756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).