1-[3-[[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide

C23H41IN6O2 — CID 111717621

About 1-[3-[[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide

1-[3-[[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111717621) has the molecular formula C23H41IN6O2 and a molecular weight of 560.53 g/mol. Its IUPAC name is 1-[3-[[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
• PubChem CID: 111717621
• Molecular Formula: C23H41IN6O2
• Molecular Weight: 560.53 g/mol
• Exact Mass: 560.23
• IUPAC Name: 1-[3-[[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1N1CCC(C(N)=O)CC1)NCCC(OCC)C(C)C.I
• InChI: InChI=1S/C23H40N6O2.HI/c1-5-25-23(27-13-9-20(17(3)4)31-6-2)28-16-19-8-7-12-26-22(19)29-14-10-18(11-15-29)21(24)30;/h7-8,12,17-18,20H,5-6,9-11,13-16H2,1-4H3,(H2,24,30)(H2,25,27,28);1H
• InChIKey: SVBMNOJWWBJBLU-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 104.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.53
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[3-[[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?

The IUPAC name of 1-[3-[[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide (CID 111717621) is 1-[3-[[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide.

What is the SMILES notation for 1-[3-[[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?

The canonical SMILES for 1-[3-[[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide is CCN/C(=N\Cc1cccnc1N1CCC(C(N)=O)CC1)NCCC(OCC)C(C)C.I.

What is the InChIKey of 1-[3-[[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?

The InChIKey is SVBMNOJWWBJBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O2.HI/c1-5-25-23(27-13-9-20(17(3)4)31-6-2)28-16-19-8-7-12-26-22(19)29-14-10-18(11-15-29)21(24)30;/h7-8,12,17-18,20H,5-6,9-11,13-16H2,1-4H3,(H2,24,30)(H2,25,27,28);1H.

What are the key properties of 1-[3-[[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?

1-[3-[[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 560.53 g/mol, XLogP of 2.91, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111717621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).