1-(1-butylpiperidin-4-yl)-3-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine

C25H36N4O2 — CID 110055312

About 1-(1-butylpiperidin-4-yl)-3-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine

1-(1-butylpiperidin-4-yl)-3-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine (PubChem CID 110055312) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-(1-butylpiperidin-4-yl)-3-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine.

Molecular Properties

• Compound Name: 1-(1-butylpiperidin-4-yl)-3-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine
• PubChem CID: 110055312
• Molecular Formula: C25H36N4O2
• Molecular Weight: 424.59 g/mol
• Exact Mass: 424.28
• IUPAC Name: 1-(1-butylpiperidin-4-yl)-3-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine
• SMILES: CCCCN1CCC(N/C(=N\CCc2ccco2)NC2CCOc3ccccc32)CC1
• InChI: InChI=1S/C25H36N4O2/c1-2-3-15-29-16-11-20(12-17-29)27-25(26-14-10-21-7-6-18-30-21)28-23-13-19-31-24-9-5-4-8-22(23)24/h4-9,18,20,23H,2-3,10-17,19H2,1H3,(H2,26,27,28)
• InChIKey: RMOKGFCSADDBPI-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.59
LogP ≤ 5	4.15
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'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-butylpiperidin-4-yl)-3-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine?

The IUPAC name of 1-(1-butylpiperidin-4-yl)-3-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine (CID 110055312) is 1-(1-butylpiperidin-4-yl)-3-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine.

What is the SMILES notation for 1-(1-butylpiperidin-4-yl)-3-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine?

The canonical SMILES for 1-(1-butylpiperidin-4-yl)-3-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine is CCCCN1CCC(N/C(=N\CCc2ccco2)NC2CCOc3ccccc32)CC1.

What is the InChIKey of 1-(1-butylpiperidin-4-yl)-3-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine?

The InChIKey is RMOKGFCSADDBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-2-3-15-29-16-11-20(12-17-29)27-25(26-14-10-21-7-6-18-30-21)28-23-13-19-31-24-9-5-4-8-22(23)24/h4-9,18,20,23H,2-3,10-17,19H2,1H3,(H2,26,27,28).

What are the key properties of 1-(1-butylpiperidin-4-yl)-3-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine?

1-(1-butylpiperidin-4-yl)-3-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine has a molecular weight of 424.59 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-butylpiperidin-4-yl)-3-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine is sourced from PubChem (CID 110055312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).