1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine

C23H31N5O2 — CID 111270655

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111270655) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
• PubChem CID: 111270655
• Molecular Formula: C23H31N5O2
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.25
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1ccnc(N2CCCCC2)c1)NCC1COc2ccccc2O1
• InChI: InChI=1S/C23H31N5O2/c1-2-24-23(27-16-19-17-29-20-8-4-5-9-21(20)30-19)26-15-18-10-11-25-22(14-18)28-12-6-3-7-13-28/h4-5,8-11,14,19H,2-3,6-7,12-13,15-17H2,1H3,(H2,24,26,27)
• InChIKey: IBKBMYROJLWHGP-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine (CID 111270655) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccnc(N2CCCCC2)c1)NCC1COc2ccccc2O1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?

The InChIKey is IBKBMYROJLWHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-2-24-23(27-16-19-17-29-20-8-4-5-9-21(20)30-19)26-15-18-10-11-25-22(14-18)28-12-6-3-7-13-28/h4-5,8-11,14,19H,2-3,6-7,12-13,15-17H2,1H3,(H2,24,26,27).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 409.53 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111270655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).