1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide

C22H32F2IN5O2 — CID 111921872

IUPAC1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccco1)N(C)C)NC1CCN(c2ccccc2OC(F)F)C1.I
InChIInChI=1S/C22H31F2N5O2.HI/c1-4-25-22(26-14-18(28(2)3)19-10-7-13-30-19)27-16-11-12-29(15-16)17-8-5-6-9-20(17)31-21(23)24;/h5-10,13,16,18,21H,4,11-12,14-15H2,1-3H3,(H2,25,26,27);1H
InChIKeyJSHIIPLHQXNVGT-UHFFFAOYSA-N
MW563.43 g/mol
LogP3.94
Rot. Bonds9

About 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111921872) has the molecular formula C22H32F2IN5O2 and a molecular weight of 563.43 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111921872
Molecular FormulaC22H32F2IN5O2
Molecular Weight563.43 g/mol
Exact Mass563.16
IUPAC Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccco1)N(C)C)NC1CCN(c2ccccc2OC(F)F)C1.I
InChIInChI=1S/C22H31F2N5O2.HI/c1-4-25-22(26-14-18(28(2)3)19-10-7-13-30-19)27-16-11-12-29(15-16)17-8-5-6-9-20(17)31-21(23)24;/h5-10,13,16,18,21H,4,11-12,14-15H2,1-3H3,(H2,25,26,27);1H
InChIKeyJSHIIPLHQXNVGT-UHFFFAOYSA-N
XLogP3.94
TPSA65.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine
CID 111920915
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-(2-morpholin-4-ylpropyl)guanidine
CID 111922149
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-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111921756
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-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111921976
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111921791
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111994340
1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 110986697
3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111922086
methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111921438

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide (CID 111921872) is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(c1ccco1)N(C)C)NC1CCN(c2ccccc2OC(F)F)C1.I.
What is the InChIKey of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is JSHIIPLHQXNVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N5O2.HI/c1-4-25-22(26-14-18(28(2)3)19-10-7-13-30-19)27-16-11-12-29(15-16)17-8-5-6-9-20(17)31-21(23)24;/h5-10,13,16,18,21H,4,11-12,14-15H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide?
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 563.43 g/mol, XLogP of 3.94, 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-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111921872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).