2-butyl-1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C22H39IN4O — CID 110056439

IUPAC2-butyl-1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\NCCc1ccco1)NC1CCN(C2CCCCC2)CC1.I
InChIInChI=1S/C22H38N4O.HI/c1-2-3-14-23-22(24-15-11-21-10-7-18-27-21)25-19-12-16-26(17-13-19)20-8-5-4-6-9-20;/h7,10,18-20H,2-6,8-9,11-17H2,1H3,(H2,23,24,25);1H
InChIKeyUASZLGZFMZZKSY-UHFFFAOYSA-N
MW502.49 g/mol
LogP4.57
Rot. Bonds8

About 2-butyl-1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

2-butyl-1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110056439) has the molecular formula C22H39IN4O and a molecular weight of 502.49 g/mol. Its IUPAC name is 2-butyl-1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-butyl-1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID110056439
Molecular FormulaC22H39IN4O
Molecular Weight502.49 g/mol
Exact Mass502.22
IUPAC Name2-butyl-1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\NCCc1ccco1)NC1CCN(C2CCCCC2)CC1.I
InChIInChI=1S/C22H38N4O.HI/c1-2-3-14-23-22(24-15-11-21-10-7-18-27-21)25-19-12-16-26(17-13-19)20-8-5-4-6-9-20;/h7,10,18-20H,2-6,8-9,11-17H2,1H3,(H2,23,24,25);1H
InChIKeyUASZLGZFMZZKSY-UHFFFAOYSA-N
XLogP4.57
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine;hydroiodide
CID 110056465
1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 110056458
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-(thiophen-2-ylmethyl)guanidine
CID 110056472
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide
CID 110060307
2-[4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 110054619
2-[4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 110054620
2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
CID 110058638
1-cyclopentyl-3-(1-cyclopropylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110054123
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)guanidine
CID 110051728
1-cyclopentyl-3-(1-cyclopropylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine
CID 110054124
2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 110056024

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-butyl-1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 110056439) is 2-butyl-1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-butyl-1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-butyl-1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCCC/N=C(\NCCc1ccco1)NC1CCN(C2CCCCC2)CC1.I.
What is the InChIKey of 2-butyl-1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is UASZLGZFMZZKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O.HI/c1-2-3-14-23-22(24-15-11-21-10-7-18-27-21)25-19-12-16-26(17-13-19)20-8-5-4-6-9-20;/h7,10,18-20H,2-6,8-9,11-17H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-butyl-1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
2-butyl-1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 502.49 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110056439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).