N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C20H31F2IN4O — CID 111737614

IUPACN'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccc(F)c(F)c2)C1)N1CCC(COC)C1.I
InChIInChI=1S/C20H30F2N4O.HI/c1-3-23-20(26-9-7-16(13-26)14-27-2)24-11-15-6-8-25(12-15)17-4-5-18(21)19(22)10-17;/h4-5,10,15-16H,3,6-9,11-14H2,1-2H3,(H,23,24);1H
InChIKeyQSSQRINXOMZMGN-UHFFFAOYSA-N
MW508.40 g/mol
LogP3.34
Rot. Bonds6

About N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111737614) has the molecular formula C20H31F2IN4O and a molecular weight of 508.40 g/mol. Its IUPAC name is N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111737614
Molecular FormulaC20H31F2IN4O
Molecular Weight508.40 g/mol
Exact Mass508.15
IUPAC NameN'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccc(F)c(F)c2)C1)N1CCC(COC)C1.I
InChIInChI=1S/C20H30F2N4O.HI/c1-3-23-20(26-9-7-16(13-26)14-27-2)24-11-15-6-8-25(12-15)17-4-5-18(21)19(22)10-17;/h4-5,10,15-16H,3,6-9,11-14H2,1-2H3,(H,23,24);1H
InChIKeyQSSQRINXOMZMGN-UHFFFAOYSA-N
XLogP3.34
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 53.34
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

2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234932
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111747036
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996224
(3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550132
N-ethyl-3-(4-methoxyphenyl)-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731156
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine
CID 110948268
methyl 1-[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252580
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143981
N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111736881
N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735826
N-ethyl-N'-(2-methoxyethyl)-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736890
N-ethyl-3-(methoxymethyl)-N'-[(2-methylcyclohexyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119143385

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111737614) is N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCN(c2ccc(F)c(F)c2)C1)N1CCC(COC)C1.I.
What is the InChIKey of N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is QSSQRINXOMZMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N4O.HI/c1-3-23-20(26-9-7-16(13-26)14-27-2)24-11-15-6-8-25(12-15)17-4-5-18(21)19(22)10-17;/h4-5,10,15-16H,3,6-9,11-14H2,1-2H3,(H,23,24);1H.
What are the key properties of N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 508.40 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111737614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).