1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide

C24H36IN5O — CID 110986021

About 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 110986021) has the molecular formula C24H36IN5O and a molecular weight of 537.49 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 110986021
• Molecular Formula: C24H36IN5O
• Molecular Weight: 537.49 g/mol
• Exact Mass: 537.20
• IUPAC Name: 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC(C)C)nc1)NC1CCN(Cc2ccccc2)CC1.I
• InChI: InChI=1S/C24H35N5O.HI/c1-4-25-24(27-17-21-10-11-23(26-16-21)30-19(2)3)28-22-12-14-29(15-13-22)18-20-8-6-5-7-9-20;/h5-11,16,19,22H,4,12-15,17-18H2,1-3H3,(H2,25,27,28);1H
• InChIKey: BFIAMAGQDJHDHI-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	4.21
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 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 110986021) is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC(C)C)nc1)NC1CCN(Cc2ccccc2)CC1.I.

What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is BFIAMAGQDJHDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O.HI/c1-4-25-24(27-17-21-10-11-23(26-16-21)30-19(2)3)28-22-12-14-29(15-13-22)18-20-8-6-5-7-9-20;/h5-11,16,19,22H,4,12-15,17-18H2,1-3H3,(H2,25,27,28);1H.

What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110986021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).