N-ethyl-3-(methoxymethyl)-N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide

C18H27F3IN3O2 — CID 111735168

IUPACN-ethyl-3-(methoxymethyl)-N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC(F)(F)F)cc1)N1CCC(COC)C1.I
InChIInChI=1S/C18H26F3N3O2.HI/c1-3-22-17(24-11-9-15(12-24)13-25-2)23-10-8-14-4-6-16(7-5-14)26-18(19,20)21;/h4-7,15H,3,8-13H2,1-2H3,(H,22,23);1H
InChIKeyQWKCBLTWILVRKT-UHFFFAOYSA-N
MW501.33 g/mol
LogP3.68
Rot. Bonds7

About N-ethyl-3-(methoxymethyl)-N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3-(methoxymethyl)-N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111735168) has the molecular formula C18H27F3IN3O2 and a molecular weight of 501.33 g/mol. Its IUPAC name is N-ethyl-3-(methoxymethyl)-N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-(methoxymethyl)-N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111735168
Molecular FormulaC18H27F3IN3O2
Molecular Weight501.33 g/mol
Exact Mass501.11
IUPAC NameN-ethyl-3-(methoxymethyl)-N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC(F)(F)F)cc1)N1CCC(COC)C1.I
InChIInChI=1S/C18H26F3N3O2.HI/c1-3-22-17(24-11-9-15(12-24)13-25-2)23-10-8-14-4-6-16(7-5-14)26-18(19,20)21;/h4-7,15H,3,8-13H2,1-2H3,(H,22,23);1H
InChIKeyQWKCBLTWILVRKT-UHFFFAOYSA-N
XLogP3.68
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.33
LogP ≤ 53.68
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-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735176
N-ethyl-N'-(2-methoxyethyl)-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736890
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111746227
N-ethyl-3-(methoxymethyl)-N'-(3-phenoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735262
N-ethyl-3-(methoxymethyl)-N'-[2-(2-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111737547
N-ethyl-3-(methoxymethyl)-N'-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide
CID 111735387
N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111995265
N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111978372
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736206
N-cyclopropyl-2-[4-[2-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenoxy]acetamide
CID 111748450
1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 110925746
N'-[2-(3,5-difluorophenyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111746671

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(methoxymethyl)-N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-(methoxymethyl)-N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111735168) is N-ethyl-3-(methoxymethyl)-N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-(methoxymethyl)-N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-(methoxymethyl)-N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1ccc(OC(F)(F)F)cc1)N1CCC(COC)C1.I.
What is the InChIKey of N-ethyl-3-(methoxymethyl)-N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is QWKCBLTWILVRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2.HI/c1-3-22-17(24-11-9-15(12-24)13-25-2)23-10-8-14-4-6-16(7-5-14)26-18(19,20)21;/h4-7,15H,3,8-13H2,1-2H3,(H,22,23);1H.
What are the key properties of N-ethyl-3-(methoxymethyl)-N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-3-(methoxymethyl)-N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 501.33 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(methoxymethyl)-N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111735168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).