N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide

C23H38N4O2 — CID 110056386

IUPACN-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
SMILESc1coc(CCN/C(=N\CC2CCCCO2)N2CCC(CN3CCCCC3)C2)c1
InChIInChI=1S/C23H38N4O2/c1-3-12-26(13-4-1)18-20-10-14-27(19-20)23(24-11-9-21-8-6-16-28-21)25-17-22-7-2-5-15-29-22/h6,8,16,20,22H,1-5,7,9-15,17-19H2,(H,24,25)
InChIKeyZQELLEBVWIQGCB-UHFFFAOYSA-N
MW402.58 g/mol
LogP3.14
Rot. Bonds7

About N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide

N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 110056386) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
PubChem CID110056386
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC NameN-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
SMILESc1coc(CCN/C(=N\CC2CCCCO2)N2CCC(CN3CCCCC3)C2)c1
InChIInChI=1S/C23H38N4O2/c1-3-12-26(13-4-1)18-20-10-14-27(19-20)23(24-11-9-21-8-6-16-28-21)25-17-22-7-2-5-15-29-22/h6,8,16,20,22H,1-5,7,9-15,17-19H2,(H,24,25)
InChIKeyZQELLEBVWIQGCB-UHFFFAOYSA-N
XLogP3.14
TPSA53.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 53.14
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

N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 110056230
N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056339
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]-N'-(2-methylpropyl)-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 110056202
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110053877
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]-N'-(oxan-2-ylmethyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 110053684
N-[2-(furan-2-yl)ethyl]-4-(oxan-2-ylmethoxy)-N'-(oxolan-2-ylmethyl)piperidine-1-carboximidamide
CID 110057122
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]-3-morpholin-4-yl-N'-(oxolan-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110054873
4-(cyclopentylmethoxy)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 110057383
N-[2-(furan-2-yl)ethyl]-3-(morpholin-4-ylmethyl)-N'-propylpyrrolidine-1-carboximidamide;hydroiodide
CID 110056319

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide (CID 110056386) is N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide is c1coc(CCN/C(=N\CC2CCCCO2)N2CCC(CN3CCCCC3)C2)c1.
What is the InChIKey of N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is ZQELLEBVWIQGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-3-12-26(13-4-1)18-20-10-14-27(19-20)23(24-11-9-21-8-6-16-28-21)25-17-22-7-2-5-15-29-22/h6,8,16,20,22H,1-5,7,9-15,17-19H2,(H,24,25).
What are the key properties of N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide?
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 402.58 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 110056386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).