N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxolan-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide

C21H32IN5O2 — CID 110059605

IUPACN-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxolan-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
SMILESCC1CCN(/C(=N/CC2CCOC2)NCCc2ccco2)CC1n1ccnc1.I
InChIInChI=1S/C21H31N5O2.HI/c1-17-5-9-25(14-20(17)26-10-8-22-16-26)21(24-13-18-6-12-27-15-18)23-7-4-19-3-2-11-28-19;/h2-3,8,10-11,16-18,20H,4-7,9,12-15H2,1H3,(H,23,24);1H
InChIKeyZXPLBRPLSPBYAZ-UHFFFAOYSA-N
MW513.42 g/mol
LogP3.20
Rot. Bonds6

About N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxolan-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide

N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxolan-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide (PubChem CID 110059605) has the molecular formula C21H32IN5O2 and a molecular weight of 513.42 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxolan-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxolan-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
PubChem CID110059605
Molecular FormulaC21H32IN5O2
Molecular Weight513.42 g/mol
Exact Mass513.16
IUPAC NameN-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxolan-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
SMILESCC1CCN(/C(=N/CC2CCOC2)NCCc2ccco2)CC1n1ccnc1.I
InChIInChI=1S/C21H31N5O2.HI/c1-17-5-9-25(14-20(17)26-10-8-22-16-26)21(24-13-18-6-12-27-15-18)23-7-4-19-3-2-11-28-19;/h2-3,8,10-11,16-18,20H,4-7,9,12-15H2,1H3,(H,23,24);1H
InChIKeyZXPLBRPLSPBYAZ-UHFFFAOYSA-N
XLogP3.20
TPSA67.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-imidazol-1-yl-4-methyl-N'-(oxan-2-ylmethyl)piperidine-1-carboximidamide
CID 110059638
N'-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N-(2-phenylethyl)piperidine-1-carboximidamide;hydroiodide
CID 110059617
3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056641
N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 110056190
2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 110057557
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056547
N-[2-(furan-2-yl)ethyl]-2-(oxolan-2-yl)-N'-(oxolan-3-ylmethyl)morpholine-4-carboximidamide
CID 110059054
4-(3,4-dimethylphenyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)piperazine-1-carboximidamide
CID 110061104
4-(2-bicyclo[2.2.1]heptanyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)piperazine-1-carboximidamide
CID 110056710
N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-(oxolan-3-ylmethyl)azetidine-1-carboximidamide
CID 110057168
N-[2-(furan-2-yl)ethyl]-3-methyl-N'-(oxolan-3-ylmethyl)-3-propylpiperidine-1-carboximidamide
CID 110057590
N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056339

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxolan-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxolan-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide (CID 110059605) is N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxolan-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxolan-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxolan-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide is CC1CCN(/C(=N/CC2CCOC2)NCCc2ccco2)CC1n1ccnc1.I.
What is the InChIKey of N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxolan-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is ZXPLBRPLSPBYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2.HI/c1-17-5-9-25(14-20(17)26-10-8-22-16-26)21(24-13-18-6-12-27-15-18)23-7-4-19-3-2-11-28-19;/h2-3,8,10-11,16-18,20H,4-7,9,12-15H2,1H3,(H,23,24);1H.
What are the key properties of N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxolan-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide?
N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxolan-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxolan-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110059605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).