N'-butyl-N-[2-(furan-2-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C23H34IN3O2 — CID 111527492

IUPACN'-butyl-N-[2-(furan-2-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCCC/N=C(\NCCc1ccco1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C23H33N3O2.HI/c1-2-3-13-24-23(25-14-11-22-10-7-16-28-22)26-15-12-21(17-26)19-27-18-20-8-5-4-6-9-20;/h4-10,16,21H,2-3,11-15,17-19H2,1H3,(H,24,25);1H
InChIKeyMXRBAINPIGRYLU-UHFFFAOYSA-N
MW511.45 g/mol
LogP4.72
Rot. Bonds10

About N'-butyl-N-[2-(furan-2-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-butyl-N-[2-(furan-2-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111527492) has the molecular formula C23H34IN3O2 and a molecular weight of 511.45 g/mol. Its IUPAC name is N'-butyl-N-[2-(furan-2-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-butyl-N-[2-(furan-2-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111527492
Molecular FormulaC23H34IN3O2
Molecular Weight511.45 g/mol
Exact Mass511.17
IUPAC NameN'-butyl-N-[2-(furan-2-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCCC/N=C(\NCCc1ccco1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C23H33N3O2.HI/c1-2-3-13-24-23(25-14-11-22-10-7-16-28-22)26-15-12-21(17-26)19-27-18-20-8-5-4-6-9-20;/h4-10,16,21H,2-3,11-15,17-19H2,1H3,(H,24,25);1H
InChIKeyMXRBAINPIGRYLU-UHFFFAOYSA-N
XLogP4.72
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056643
3-benzyl-N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)pyrrolidine-1-carboximidamide
CID 110054764
N'-butyl-N-[2-(furan-2-yl)ethyl]-3-(1-hydroxyethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110061505
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526979
3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056641
N-[2-(furan-2-yl)ethyl]-3-(morpholin-4-ylmethyl)-N'-propylpyrrolidine-1-carboximidamide;hydroiodide
CID 110056319
N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527029
N-(3-ethoxypropyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526037
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527549
N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527118
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
N-[2-(furan-2-yl)ethyl]-3-(2-methoxyethoxymethyl)-N'-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 110056524

Frequently Asked Questions

What is the IUPAC name of N'-butyl-N-[2-(furan-2-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-butyl-N-[2-(furan-2-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111527492) is N'-butyl-N-[2-(furan-2-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-butyl-N-[2-(furan-2-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-butyl-N-[2-(furan-2-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCCC/N=C(\NCCc1ccco1)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N'-butyl-N-[2-(furan-2-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is MXRBAINPIGRYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2.HI/c1-2-3-13-24-23(25-14-11-22-10-7-16-28-22)26-15-12-21(17-26)19-27-18-20-8-5-4-6-9-20;/h4-10,16,21H,2-3,11-15,17-19H2,1H3,(H,24,25);1H.
What are the key properties of N'-butyl-N-[2-(furan-2-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-butyl-N-[2-(furan-2-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N-[2-(furan-2-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111527492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).