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

C21H33IN8O — CID 111905958

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

1-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111905958) has the molecular formula C21H33IN8O and a molecular weight of 540.45 g/mol. Its IUPAC name is 1-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
• PubChem CID: 111905958
• Molecular Formula: C21H33IN8O
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.18
• IUPAC Name: 1-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1N1CCC(C(N)=O)CC1)NCCCn1cccn1.I
• InChI: InChI=1S/C21H32N8O.HI/c1-2-23-21(25-10-4-12-29-13-5-11-27-29)26-16-18-6-3-9-24-20(18)28-14-7-17(8-15-28)19(22)30;/h3,5-6,9,11,13,17H,2,4,7-8,10,12,14-16H2,1H3,(H2,22,30)(H2,23,25,26);1H
• InChIKey: PHSYFVMZMXTTPU-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 113.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?

The IUPAC name of 1-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide (CID 111905958) is 1-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide.

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

The canonical SMILES for 1-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide is CCN/C(=N\Cc1cccnc1N1CCC(C(N)=O)CC1)NCCCn1cccn1.I.

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

The InChIKey is PHSYFVMZMXTTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N8O.HI/c1-2-23-21(25-10-4-12-29-13-5-11-27-29)26-16-18-6-3-9-24-20(18)28-14-7-17(8-15-28)19(22)30;/h3,5-6,9,11,13,17H,2,4,7-8,10,12,14-16H2,1H3,(H2,22,30)(H2,23,25,26);1H.

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

1-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111905958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).