2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide

C25H38IN5O — CID 110054457

About 2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide

2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 110054457) has the molecular formula C25H38IN5O and a molecular weight of 551.52 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
• PubChem CID: 110054457
• Molecular Formula: C25H38IN5O
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.21
• IUPAC Name: 2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
• SMILES: I.c1ccc(CN2CCC(N/C(=N/CC3CCCCC3)NCCc3ccco3)CC2)nc1
• InChI: InChI=1S/C25H37N5O.HI/c1-2-7-21(8-3-1)19-28-25(27-15-11-24-10-6-18-31-24)29-22-12-16-30(17-13-22)20-23-9-4-5-14-26-23;/h4-6,9-10,14,18,21-22H,1-3,7-8,11-13,15-17,19-20H2,(H2,27,28,29);1H
• InChIKey: JNPKADPRGRXHPS-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?

The IUPAC name of 2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide (CID 110054457) is 2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide.

What is the SMILES notation for 2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?

The canonical SMILES for 2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide is I.c1ccc(CN2CCC(N/C(=N/CC3CCCCC3)NCCc3ccco3)CC2)nc1.

What is the InChIKey of 2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?

The InChIKey is JNPKADPRGRXHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O.HI/c1-2-7-21(8-3-1)19-28-25(27-15-11-24-10-6-18-31-24)29-22-12-16-30(17-13-22)20-23-9-4-5-14-26-23;/h4-6,9-10,14,18,21-22H,1-3,7-8,11-13,15-17,19-20H2,(H2,27,28,29);1H.

What are the key properties of 2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?

2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 551.52 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 110054457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).