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

C23H33N5O2 — CID 110054818

IUPAC1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine
SMILESc1ccc(N2CCC(N/C(=N/CC3CCCCO3)NCCc3ccco3)CC2)nc1
InChIInChI=1S/C23H33N5O2/c1-3-12-24-22(8-1)28-14-10-19(11-15-28)27-23(25-13-9-20-7-5-17-29-20)26-18-21-6-2-4-16-30-21/h1,3,5,7-8,12,17,19,21H,2,4,6,9-11,13-16,18H2,(H2,25,26,27)
InChIKeyQDWWPKCMIORRQU-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.99
Rot. Bonds7

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

1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine (PubChem CID 110054818) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine
PubChem CID110054818
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine
SMILESc1ccc(N2CCC(N/C(=N/CC3CCCCO3)NCCc3ccco3)CC2)nc1
InChIInChI=1S/C23H33N5O2/c1-3-12-24-22(8-1)28-14-10-19(11-15-28)27-23(25-13-9-20-7-5-17-29-20)26-18-21-6-2-4-16-30-21/h1,3,5,7-8,12,17,19,21H,2,4,6,9-11,13-16,18H2,(H2,25,26,27)
InChIKeyQDWWPKCMIORRQU-UHFFFAOYSA-N
XLogP2.99
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine
CID 110054774
1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110056021
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 111842135
1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine
CID 110055978
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine
CID 110054786
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 110053534
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]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine
CID 110060288
1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110058659
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]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110059245
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(thian-3-yl)guanidine;hydroiodide
CID 110056783

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine (CID 110054818) is 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine is c1ccc(N2CCC(N/C(=N/CC3CCCCO3)NCCc3ccco3)CC2)nc1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine?
The InChIKey is QDWWPKCMIORRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-3-12-24-22(8-1)28-14-10-19(11-15-28)27-23(25-13-9-20-7-5-17-29-20)26-18-21-6-2-4-16-30-21/h1,3,5,7-8,12,17,19,21H,2,4,6,9-11,13-16,18H2,(H2,25,26,27).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine?
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine has a molecular weight of 411.55 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 110054818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).