1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine

C21H32N4O2S — CID 110055510

IUPAC1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCOCCCN1CCC(N/C(=N/Cc2cccs2)NCCc2ccco2)CC1
InChIInChI=1S/C21H32N4O2S/c1-26-14-4-11-25-12-8-18(9-13-25)24-21(23-17-20-6-3-16-28-20)22-10-7-19-5-2-15-27-19/h2-3,5-6,15-16,18H,4,7-14,17H2,1H3,(H2,22,23,24)
InChIKeyAUIMALFSFBRECW-UHFFFAOYSA-N
MW404.58 g/mol
LogP3.12
Rot. Bonds10

About 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine

1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 110055510) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
PubChem CID110055510
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCOCCCN1CCC(N/C(=N/Cc2cccs2)NCCc2ccco2)CC1
InChIInChI=1S/C21H32N4O2S/c1-26-14-4-11-25-12-8-18(9-13-25)24-21(23-17-20-6-3-16-28-20)22-10-7-19-5-2-15-27-19/h2-3,5-6,15-16,18H,4,7-14,17H2,1H3,(H2,22,23,24)
InChIKeyAUIMALFSFBRECW-UHFFFAOYSA-N
XLogP3.12
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.12
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-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 110055087
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-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110958702
1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 110056472
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 110055501
1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
CID 110060310
1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
CID 110054448
1-[2-(furan-2-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)cyclohexyl]-2-(thiophen-2-ylmethyl)guanidine
CID 110060808
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine;hydroiodide
CID 110055083
tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate
CID 111908395
1-[2-(furan-2-yl)ethyl]-2-(3-methoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111494527
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111763842

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine (CID 110055510) is 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine is COCCCN1CCC(N/C(=N/Cc2cccs2)NCCc2ccco2)CC1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is AUIMALFSFBRECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-26-14-4-11-25-12-8-18(9-13-25)24-21(23-17-20-6-3-16-28-20)22-10-7-19-5-2-15-27-19/h2-3,5-6,15-16,18H,4,7-14,17H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine?
1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 404.58 g/mol, XLogP of 3.12, 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-methoxypropyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 110055510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).