1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C21H36N4O2 — CID 110053534

IUPAC1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCC(C)N1CCC(N/C(=N/CC2CCCCO2)NCCc2ccco2)CC1
InChIInChI=1S/C21H36N4O2/c1-17(2)25-12-9-18(10-13-25)24-21(22-11-8-19-7-5-15-26-19)23-16-20-6-3-4-14-27-20/h5,7,15,17-18,20H,3-4,6,8-14,16H2,1-2H3,(H2,22,23,24)
InChIKeyZVYDQDQBIVNHBG-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.80
Rot. Bonds7

About 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine

1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 110053534) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID110053534
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCC(C)N1CCC(N/C(=N/CC2CCCCO2)NCCc2ccco2)CC1
InChIInChI=1S/C21H36N4O2/c1-17(2)25-12-9-18(10-13-25)24-21(22-11-8-19-7-5-15-26-19)23-16-20-6-3-4-14-27-20/h5,7,15,17-18,20H,3-4,6,8-14,16H2,1-2H3,(H2,22,23,24)
InChIKeyZVYDQDQBIVNHBG-UHFFFAOYSA-N
XLogP2.80
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.80
H-Bond Donors ≤ 52
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

1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 111842135
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
CID 110056629
1-(1-butylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110055313
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(4-propan-2-yloxycyclohexyl)guanidine;hydroiodide
CID 110060761
1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine
CID 110060288
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-thiophen-2-ylpiperidin-4-yl)guanidine
CID 110058790
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine
CID 110054818
1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110056021
1-(1-butylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110055269
1-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110053955
1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine
CID 110058262
1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine
CID 110055978

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 110053534) is 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine is CC(C)N1CCC(N/C(=N/CC2CCCCO2)NCCc2ccco2)CC1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is ZVYDQDQBIVNHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-17(2)25-12-9-18(10-13-25)24-21(22-11-8-19-7-5-15-26-19)23-16-20-6-3-4-14-27-20/h5,7,15,17-18,20H,3-4,6,8-14,16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 376.55 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 110053534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).