1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine

C20H36N4O2S — CID 110056586

IUPAC1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
SMILESCSCC/N=C(\NCCc1ccco1)NC1CCN(CCOC(C)C)CC1
InChIInChI=1S/C20H36N4O2S/c1-17(2)25-15-13-24-11-7-18(8-12-24)23-20(22-10-16-27-3)21-9-6-19-5-4-14-26-19/h4-5,14,17-18H,6-13,15-16H2,1-3H3,(H2,21,22,23)
InChIKeyHZJDDQQSZRJBHG-UHFFFAOYSA-N
MW396.60 g/mol
LogP2.61
Rot. Bonds11

About 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine

1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine (PubChem CID 110056586) has the molecular formula C20H36N4O2S and a molecular weight of 396.60 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
PubChem CID110056586
Molecular FormulaC20H36N4O2S
Molecular Weight396.60 g/mol
Exact Mass396.26
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
SMILESCSCC/N=C(\NCCc1ccco1)NC1CCN(CCOC(C)C)CC1
InChIInChI=1S/C20H36N4O2S/c1-17(2)25-15-13-24-11-7-18(8-12-24)23-20(22-10-16-27-3)21-9-6-19-5-4-14-26-19/h4-5,14,17-18H,6-13,15-16H2,1-3H3,(H2,21,22,23)
InChIKeyHZJDDQQSZRJBHG-UHFFFAOYSA-N
XLogP2.61
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110056621
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
CID 110056629
1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(2-methylsulfanylethyl)guanidine
CID 110060330
1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 110055087
1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(2-methylsulfanylethyl)guanidine
CID 110059224
1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317021
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841887
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111996570
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110054385
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111763842
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019156
1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
CID 110055510

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine (CID 110056586) is 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine is CSCC/N=C(\NCCc1ccco1)NC1CCN(CCOC(C)C)CC1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine?
The InChIKey is HZJDDQQSZRJBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2S/c1-17(2)25-15-13-24-11-7-18(8-12-24)23-20(22-10-16-27-3)21-9-6-19-5-4-14-26-19/h4-5,14,17-18H,6-13,15-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine?
1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine has a molecular weight of 396.60 g/mol, XLogP of 2.61, 11 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-(2-methylsulfanylethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 110056586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).