N'-benzyl-N-[2-(furan-2-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide

C22H29N3O2 — CID 110060448

IUPACN'-benzyl-N-[2-(furan-2-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide
SMILESc1ccc(C/N=C(\NCCc2ccco2)N2CCC3OCCCC3C2)cc1
InChIInChI=1S/C22H29N3O2/c1-2-6-18(7-3-1)16-24-22(23-12-10-20-9-5-14-26-20)25-13-11-21-19(17-25)8-4-15-27-21/h1-3,5-7,9,14,19,21H,4,8,10-13,15-17H2,(H,23,24)
InChIKeyZXALIKOGKVASSI-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.47
Rot. Bonds5

About N'-benzyl-N-[2-(furan-2-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide

N'-benzyl-N-[2-(furan-2-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide (PubChem CID 110060448) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is N'-benzyl-N-[2-(furan-2-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-[2-(furan-2-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide
PubChem CID110060448
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC NameN'-benzyl-N-[2-(furan-2-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide
SMILESc1ccc(C/N=C(\NCCc2ccco2)N2CCC3OCCCC3C2)cc1
InChIInChI=1S/C22H29N3O2/c1-2-6-18(7-3-1)16-24-22(23-12-10-20-9-5-14-26-20)25-13-11-21-19(17-25)8-4-15-27-21/h1-3,5-7,9,14,19,21H,4,8,10-13,15-17H2,(H,23,24)
InChIKeyZXALIKOGKVASSI-UHFFFAOYSA-N
XLogP3.47
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.47
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'}

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Related Compounds

N-[2-(furan-2-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide
CID 110060472
N'-benzyl-N-[2-(furan-2-yl)ethyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 110055419
4-acetyl-N'-benzyl-N-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110963562
N-[2-(furan-2-yl)ethyl]-2-(oxolan-2-yl)-N'-(thiophen-2-ylmethyl)morpholine-4-carboximidamide;hydroiodide
CID 110059075
N'-benzyl-N-[2-(furan-2-yl)ethyl]-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide
CID 111346360
N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 110057091
N-[2-(furan-2-yl)ethyl]-2-(oxolan-2-yl)-N'-(oxolan-3-ylmethyl)morpholine-4-carboximidamide
CID 110059054
1-cyclopropyl-N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidamide
CID 110060648
N-[2-(furan-2-yl)ethyl]-2-(oxolan-2-yl)-N'-(2-thiophen-2-ylethyl)morpholine-4-carboximidamide
CID 110059078
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'-[(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

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[2-(furan-2-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide?
The IUPAC name of 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) is N'-benzyl-N-[2-(furan-2-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide.
What is the SMILES notation for N'-benzyl-N-[2-(furan-2-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide?
The canonical SMILES for N'-benzyl-N-[2-(furan-2-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide is c1ccc(C/N=C(\NCCc2ccco2)N2CCC3OCCCC3C2)cc1.
What is the InChIKey of N'-benzyl-N-[2-(furan-2-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide?
The InChIKey is ZXALIKOGKVASSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-2-6-18(7-3-1)16-24-22(23-12-10-20-9-5-14-26-20)25-13-11-21-19(17-25)8-4-15-27-21/h1-3,5-7,9,14,19,21H,4,8,10-13,15-17H2,(H,23,24).
What are the key properties of N'-benzyl-N-[2-(furan-2-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide?
N'-benzyl-N-[2-(furan-2-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide has a molecular weight of 367.49 g/mol, XLogP of 3.47, 5 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]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide is sourced from PubChem (CID 110060448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).