N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C17H25BrF2IN3O2 — CID 111735246

IUPACN'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)ccc1OC(F)F)N1CCC(COC)C1.I
InChIInChI=1S/C17H24BrF2N3O2.HI/c1-3-21-17(23-7-6-12(10-23)11-24-2)22-9-13-8-14(18)4-5-15(13)25-16(19)20;/h4-5,8,12,16H,3,6-7,9-11H2,1-2H3,(H,21,22);1H
InChIKeyDAQCLKKLDLQRDC-UHFFFAOYSA-N
MW548.21 g/mol
LogP4.10
Rot. Bonds7

About N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111735246) has the molecular formula C17H25BrF2IN3O2 and a molecular weight of 548.21 g/mol. Its IUPAC name is N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111735246
Molecular FormulaC17H25BrF2IN3O2
Molecular Weight548.21 g/mol
Exact Mass547.01
IUPAC NameN'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)ccc1OC(F)F)N1CCC(COC)C1.I
InChIInChI=1S/C17H24BrF2N3O2.HI/c1-3-21-17(23-7-6-12(10-23)11-24-2)22-9-13-8-14(18)4-5-15(13)25-16(19)20;/h4-5,8,12,16H,3,6-7,9-11H2,1-2H3,(H,21,22);1H
InChIKeyDAQCLKKLDLQRDC-UHFFFAOYSA-N
XLogP4.10
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.21
LogP ≤ 54.10
H-Bond Donors ≤ 51
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

N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111978372
N-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735176
N-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735244
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996224
(3R)-N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550700
N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737407
N'-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735642
N-ethyl-3-(methoxymethyl)-N'-[[2-(3-methylbutoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111735737
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737297
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234536
N-ethyl-3-(methoxymethyl)-N'-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111737481
N-ethyl-3-(methoxymethyl)-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736052

Frequently Asked Questions

What is the IUPAC name of N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111735246) is N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cc(Br)ccc1OC(F)F)N1CCC(COC)C1.I.
What is the InChIKey of N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is DAQCLKKLDLQRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrF2N3O2.HI/c1-3-21-17(23-7-6-12(10-23)11-24-2)22-9-13-8-14(18)4-5-15(13)25-16(19)20;/h4-5,8,12,16H,3,6-7,9-11H2,1-2H3,(H,21,22);1H.
What are the key properties of N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 548.21 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111735246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).