4-(2-bicyclo[2.2.1]heptanyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)piperazine-1-carboximidamide

C23H36N4O2 — CID 110056710

IUPAC4-(2-bicyclo[2.2.1]heptanyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)piperazine-1-carboximidamide
SMILESc1coc(CCN/C(=N\CC2CCOC2)N2CCN(C3CC4CCC3C4)CC2)c1
InChIInChI=1S/C23H36N4O2/c1-2-21(29-12-1)5-7-24-23(25-16-19-6-13-28-17-19)27-10-8-26(9-11-27)22-15-18-3-4-20(22)14-18/h1-2,12,18-20,22H,3-11,13-17H2,(H,24,25)
InChIKeyXYGUXIPUUWACEJ-UHFFFAOYSA-N
MW400.57 g/mol
LogP2.61
Rot. Bonds6

About 4-(2-bicyclo[2.2.1]heptanyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)piperazine-1-carboximidamide

4-(2-bicyclo[2.2.1]heptanyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)piperazine-1-carboximidamide (PubChem CID 110056710) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)piperazine-1-carboximidamide
PubChem CID110056710
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name4-(2-bicyclo[2.2.1]heptanyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)piperazine-1-carboximidamide
SMILESc1coc(CCN/C(=N\CC2CCOC2)N2CCN(C3CC4CCC3C4)CC2)c1
InChIInChI=1S/C23H36N4O2/c1-2-21(29-12-1)5-7-24-23(25-16-19-6-13-28-17-19)27-10-8-26(9-11-27)22-15-18-3-4-20(22)14-18/h1-2,12,18-20,22H,3-11,13-17H2,(H,24,25)
InChIKeyXYGUXIPUUWACEJ-UHFFFAOYSA-N
XLogP2.61
TPSA53.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(3,4-dimethylphenyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)piperazine-1-carboximidamide
CID 110061104
N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 110056190
N-[2-(furan-2-yl)ethyl]-2-(oxolan-2-yl)-N'-(oxolan-3-ylmethyl)morpholine-4-carboximidamide
CID 110059054
N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-(oxolan-3-ylmethyl)azetidine-1-carboximidamide
CID 110057168
3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056641
2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 110057557
N-[2-(furan-2-yl)ethyl]-3-methyl-N'-(oxolan-3-ylmethyl)-3-propylpiperidine-1-carboximidamide
CID 110057590
N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxolan-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 110059605
N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)-6-propoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110060565
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056547
4-(2-bicyclo[2.2.1]heptanyl)-N'-methyl-N-[2-(oxan-4-yl)ethyl]piperazine-1-carboximidamide
CID 119154436
1-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 110056032

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)piperazine-1-carboximidamide?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)piperazine-1-carboximidamide (CID 110056710) is 4-(2-bicyclo[2.2.1]heptanyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)piperazine-1-carboximidamide is c1coc(CCN/C(=N\CC2CCOC2)N2CCN(C3CC4CCC3C4)CC2)c1.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)piperazine-1-carboximidamide?
The InChIKey is XYGUXIPUUWACEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-2-21(29-12-1)5-7-24-23(25-16-19-6-13-28-17-19)27-10-8-26(9-11-27)22-15-18-3-4-20(22)14-18/h1-2,12,18-20,22H,3-11,13-17H2,(H,24,25).
What are the key properties of 4-(2-bicyclo[2.2.1]heptanyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)piperazine-1-carboximidamide?
4-(2-bicyclo[2.2.1]heptanyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)piperazine-1-carboximidamide has a molecular weight of 400.57 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 110056710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).