2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine

C21H36N4O2 — CID 110056024

IUPAC2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
SMILESCCCC/N=C(\NCCc1ccco1)NC1CCN(CC2CCOC2)CC1
InChIInChI=1S/C21H36N4O2/c1-2-3-10-22-21(23-11-6-20-5-4-14-27-20)24-19-7-12-25(13-8-19)16-18-9-15-26-17-18/h4-5,14,18-19H,2-3,6-13,15-17H2,1H3,(H2,22,23,24)
InChIKeyFPWSMTHPRZPVKM-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.66
Rot. Bonds9

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

2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine (PubChem CID 110056024) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine.

Molecular Properties

Compound Name2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
PubChem CID110056024
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
SMILESCCCC/N=C(\NCCc1ccco1)NC1CCN(CC2CCOC2)CC1
InChIInChI=1S/C21H36N4O2/c1-2-3-10-22-21(23-11-6-20-5-4-14-27-20)24-19-7-12-25(13-8-19)16-18-9-15-26-17-18/h4-5,14,18-19H,2-3,6-13,15-17H2,1H3,(H2,22,23,24)
InChIKeyFPWSMTHPRZPVKM-UHFFFAOYSA-N
XLogP2.66
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-2-(oxolan-3-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 110056032
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 110056026
2-(2-ethylhexyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 110056067
2-[4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 110054620
2-[4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 110054619
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 110056085
2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
CID 110058638
2-butyl-1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110056439
4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide
CID 110054981
2-butyl-1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-yloxycyclohexyl)guanidine
CID 110060706
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110056095
1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317021

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine?
The IUPAC name of 2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine (CID 110056024) is 2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine.
What is the SMILES notation for 2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine?
The canonical SMILES for 2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine is CCCC/N=C(\NCCc1ccco1)NC1CCN(CC2CCOC2)CC1.
What is the InChIKey of 2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine?
The InChIKey is FPWSMTHPRZPVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-2-3-10-22-21(23-11-6-20-5-4-14-27-20)24-19-7-12-25(13-8-19)16-18-9-15-26-17-18/h4-5,14,18-19H,2-3,6-13,15-17H2,1H3,(H2,22,23,24).
What are the key properties of 2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine?
2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine has a molecular weight of 376.55 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 110056024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).