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

C19H32N4O3S — CID 110060330

IUPAC1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(2-methylsulfanylethyl)guanidine
SMILESCOCCC(=O)N1CCC(N/C(=N/CCSC)NCCc2ccco2)CC1
InChIInChI=1S/C19H32N4O3S/c1-25-14-8-18(24)23-11-6-16(7-12-23)22-19(21-10-15-27-2)20-9-5-17-4-3-13-26-17/h3-4,13,16H,5-12,14-15H2,1-2H3,(H2,20,21,22)
InChIKeyRKQZBWSKPZWZCU-UHFFFAOYSA-N
MW396.56 g/mol
LogP1.75
Rot. Bonds10

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

1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(2-methylsulfanylethyl)guanidine (PubChem CID 110060330) has the molecular formula C19H32N4O3S and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(2-methylsulfanylethyl)guanidine
PubChem CID110060330
Molecular FormulaC19H32N4O3S
Molecular Weight396.56 g/mol
Exact Mass396.22
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(2-methylsulfanylethyl)guanidine
SMILESCOCCC(=O)N1CCC(N/C(=N/CCSC)NCCc2ccco2)CC1
InChIInChI=1S/C19H32N4O3S/c1-25-14-8-18(24)23-11-6-16(7-12-23)22-19(21-10-15-27-2)20-9-5-17-4-3-13-26-17/h3-4,13,16H,5-12,14-15H2,1-2H3,(H2,20,21,22)
InChIKeyRKQZBWSKPZWZCU-UHFFFAOYSA-N
XLogP1.75
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 51.75
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

methyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110055218
1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110060323
1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
CID 110056586
1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]guanidine;hydroiodide
CID 110060353
1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(2-methylsulfanylethyl)guanidine
CID 110059224
1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110054174
1-[2-(furan-2-yl)ethyl]-3-(4-hydroxycyclohexyl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111540717
methyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110055243
1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine
CID 110054598
4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide
CID 110054981
2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine
CID 110059906
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110057228

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(2-methylsulfanylethyl)guanidine (CID 110060330) is 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(2-methylsulfanylethyl)guanidine is COCCC(=O)N1CCC(N/C(=N/CCSC)NCCc2ccco2)CC1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(2-methylsulfanylethyl)guanidine?
The InChIKey is RKQZBWSKPZWZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S/c1-25-14-8-18(24)23-11-6-16(7-12-23)22-19(21-10-15-27-2)20-9-5-17-4-3-13-26-17/h3-4,13,16H,5-12,14-15H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(2-methylsulfanylethyl)guanidine?
1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(2-methylsulfanylethyl)guanidine has a molecular weight of 396.56 g/mol, XLogP of 1.75, 10 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]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 110060330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).