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

C26H36N6O2 — CID 10161945

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

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-propoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone (PubChem CID 10161945) has the molecular formula C26H36N6O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-propoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-propoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone
• PubChem CID: 10161945
• Molecular Formula: C26H36N6O2
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.29
• IUPAC Name: [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-propoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone
• SMILES: CCCO/N=C(/c1ccccn1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1
• InChI: InChI=1S/C26H36N6O2/c1-2-17-34-30-25(23-5-3-4-11-28-23)21-9-15-32(16-10-21)26(33)22-7-13-31(14-8-22)19-20-6-12-29-24(27)18-20/h3-6,11-12,18,21-22H,2,7-10,13-17,19H2,1H3,(H2,27,29)/b30-25+
• InChIKey: GQGPAEORPYQXNA-QCWLDUFUSA-N
• XLogP: 3.34
• TPSA: 96.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-propoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone?

The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-propoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone (CID 10161945) is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-propoxy-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-propoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone?

The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-propoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone is CCCO/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-propoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone?

The InChIKey is GQGPAEORPYQXNA-QCWLDUFUSA-N. The full InChI is InChI=1S/C26H36N6O2/c1-2-17-34-30-25(23-5-3-4-11-28-23)21-9-15-32(16-10-21)26(33)22-7-13-31(14-8-22)19-20-6-12-29-24(27)18-20/h3-6,11-12,18,21-22H,2,7-10,13-17,19H2,1H3,(H2,27,29)/b30-25+.

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

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-propoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone has a molecular weight of 464.61 g/mol, XLogP of 3.34, 8 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-propoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone is sourced from PubChem (CID 10161945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).