1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine

C21H36N4O2 — CID 110054598

IUPAC1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine
SMILESCCC/N=C(\NCCc1ccco1)NC1CCN(C(=O)C(CC)CC)CC1
InChIInChI=1S/C21H36N4O2/c1-4-12-22-21(23-13-9-19-8-7-16-27-19)24-18-10-14-25(15-11-18)20(26)17(5-2)6-3/h7-8,16-18H,4-6,9-15H2,1-3H3,(H2,22,23,24)
InChIKeyOYTMZPACJDFFFR-UHFFFAOYSA-N
MW376.55 g/mol
LogP3.19
Rot. Bonds9

About 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine

1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine (PubChem CID 110054598) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine.

Molecular Properties

Compound Name1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine
PubChem CID110054598
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine
SMILESCCC/N=C(\NCCc1ccco1)NC1CCN(C(=O)C(CC)CC)CC1
InChIInChI=1S/C21H36N4O2/c1-4-12-22-21(23-13-9-19-8-7-16-27-19)24-18-10-14-25(15-11-18)20(26)17(5-2)6-3/h7-8,16-18H,4-6,9-15H2,1-3H3,(H2,22,23,24)
InChIKeyOYTMZPACJDFFFR-UHFFFAOYSA-N
XLogP3.19
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-(2-methylprop-2-enyl)guanidine
CID 110054348
4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide
CID 110054981
1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine;hydroiodide
CID 110056465
methyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110055218
1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]-2-propylguanidine;hydroiodide
CID 110059677
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111861916
1-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-propylguanidine
CID 110054476
1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine
CID 111766749
2-[4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 110054620
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111860820
2-[4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 110054619
1-[2-(furan-2-yl)ethyl]-2-propyl-3-(thian-3-yl)guanidine
CID 110056760

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine?
The IUPAC name of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine (CID 110054598) is 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine.
What is the SMILES notation for 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine?
The canonical SMILES for 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine is CCC/N=C(\NCCc1ccco1)NC1CCN(C(=O)C(CC)CC)CC1.
What is the InChIKey of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine?
The InChIKey is OYTMZPACJDFFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-4-12-22-21(23-13-9-19-8-7-16-27-19)24-18-10-14-25(15-11-18)20(26)17(5-2)6-3/h7-8,16-18H,4-6,9-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine?
1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine has a molecular weight of 376.55 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine is sourced from PubChem (CID 110054598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).