[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-ethoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone

C25H34N6O2 — CID 21306788

About [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-ethoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-ethoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone (PubChem CID 21306788) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-ethoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-ethoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone
• PubChem CID: 21306788
• Molecular Formula: C25H34N6O2
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.27
• IUPAC Name: [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-ethoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone
• SMILES: CCO/N=C(/c1ccccn1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1
• InChI: InChI=1S/C25H34N6O2/c1-2-33-29-24(22-5-3-4-11-27-22)20-9-15-31(16-10-20)25(32)21-7-13-30(14-8-21)18-19-6-12-28-23(26)17-19/h3-6,11-12,17,20-21H,2,7-10,13-16,18H2,1H3,(H2,26,28)/b29-24+
• InChIKey: RYONWXYKODZRAK-RMLRFSFXSA-N
• XLogP: 2.95
• TPSA: 96.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-ethoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone?

The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-ethoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone (CID 21306788) is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-ethoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone.

What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-ethoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone?

The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-ethoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone is CCO/N=C(/c1ccccn1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.

What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-ethoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone?

The InChIKey is RYONWXYKODZRAK-RMLRFSFXSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-2-33-29-24(22-5-3-4-11-27-22)20-9-15-31(16-10-20)25(32)21-7-13-30(14-8-21)18-19-6-12-28-23(26)17-19/h3-6,11-12,17,20-21H,2,7-10,13-16,18H2,1H3,(H2,26,28)/b29-24+.

What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-ethoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone?

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-ethoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone has a molecular weight of 450.59 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-ethoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone is sourced from PubChem (CID 21306788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).