N'-benzyl-N-[2-(furan-2-yl)ethyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide

C22H31IN4O — CID 110055419

IUPACN'-benzyl-N-[2-(furan-2-yl)ethyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESI.c1ccc(C/N=C(\NCCc2ccco2)N2CCC(N3CCCC3)C2)cc1
InChIInChI=1S/C22H30N4O.HI/c1-2-7-19(8-3-1)17-24-22(23-12-10-21-9-6-16-27-21)26-15-11-20(18-26)25-13-4-5-14-25;/h1-3,6-9,16,20H,4-5,10-15,17-18H2,(H,23,24);1H
InChIKeyBWYWXRKXGBTRFP-UHFFFAOYSA-N
MW494.42 g/mol
LogP3.76
Rot. Bonds6

About N'-benzyl-N-[2-(furan-2-yl)ethyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide

N'-benzyl-N-[2-(furan-2-yl)ethyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 110055419) has the molecular formula C22H31IN4O and a molecular weight of 494.42 g/mol. Its IUPAC name is N'-benzyl-N-[2-(furan-2-yl)ethyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-benzyl-N-[2-(furan-2-yl)ethyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID110055419
Molecular FormulaC22H31IN4O
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC NameN'-benzyl-N-[2-(furan-2-yl)ethyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESI.c1ccc(C/N=C(\NCCc2ccco2)N2CCC(N3CCCC3)C2)cc1
InChIInChI=1S/C22H30N4O.HI/c1-2-7-19(8-3-1)17-24-22(23-12-10-21-9-6-16-27-21)26-15-11-20(18-26)25-13-4-5-14-25;/h1-3,6-9,16,20H,4-5,10-15,17-18H2,(H,23,24);1H
InChIKeyBWYWXRKXGBTRFP-UHFFFAOYSA-N
XLogP3.76
TPSA44.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.76
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-[2-(furan-2-yl)ethyl]-3-pyrrolidin-1-yl-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 110055448
N'-benzyl-N-[2-(furan-2-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide
CID 110060448
N'-[2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 110055435
N'-benzyl-N-[2-(furan-2-yl)ethyl]-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide
CID 111346360
4-acetyl-N'-benzyl-N-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110963562
N-[2-(furan-2-yl)ethyl]-3-morpholin-4-yl-N'-(oxolan-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110054873
N-[2-(furan-2-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726239
N-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111493012
N-[2-(furan-2-yl)ethyl]-3-(pyrrolidin-1-ylmethyl)-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056217
N-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056147
3-benzyl-N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)pyrrolidine-1-carboximidamide
CID 110054764
N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 110057091

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[2-(furan-2-yl)ethyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-benzyl-N-[2-(furan-2-yl)ethyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 110055419) is N'-benzyl-N-[2-(furan-2-yl)ethyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-benzyl-N-[2-(furan-2-yl)ethyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-benzyl-N-[2-(furan-2-yl)ethyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide is I.c1ccc(C/N=C(\NCCc2ccco2)N2CCC(N3CCCC3)C2)cc1.
What is the InChIKey of N'-benzyl-N-[2-(furan-2-yl)ethyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is BWYWXRKXGBTRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.HI/c1-2-7-19(8-3-1)17-24-22(23-12-10-21-9-6-16-27-21)26-15-11-20(18-26)25-13-4-5-14-25;/h1-3,6-9,16,20H,4-5,10-15,17-18H2,(H,23,24);1H.
What are the key properties of N'-benzyl-N-[2-(furan-2-yl)ethyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide?
N'-benzyl-N-[2-(furan-2-yl)ethyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[2-(furan-2-yl)ethyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110055419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).