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

C21H34IN7O2 — CID 111928131

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

1-[3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111928131) has the molecular formula C21H34IN7O2 and a molecular weight of 543.45 g/mol. Its IUPAC name is 1-[3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
• PubChem CID: 111928131
• Molecular Formula: C21H34IN7O2
• Molecular Weight: 543.45 g/mol
• Exact Mass: 543.18
• IUPAC Name: 1-[3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1N1CCC(C(N)=O)CC1)NCCNC(=O)C1CC1.I
• InChI: InChI=1S/C21H33N7O2.HI/c1-2-23-21(26-11-10-25-20(30)16-5-6-16)27-14-17-4-3-9-24-19(17)28-12-7-15(8-13-28)18(22)29;/h3-4,9,15-16H,2,5-8,10-14H2,1H3,(H2,22,29)(H,25,30)(H2,23,26,27);1H
• InChIKey: ZDRYGZRFPNKCEH-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 124.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.45
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 1-[3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide (CID 111928131) is 1-[3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide.

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

The canonical SMILES for 1-[3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide is CCN/C(=N\Cc1cccnc1N1CCC(C(N)=O)CC1)NCCNC(=O)C1CC1.I.

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

The InChIKey is ZDRYGZRFPNKCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O2.HI/c1-2-23-21(26-11-10-25-20(30)16-5-6-16)27-14-17-4-3-9-24-19(17)28-12-7-15(8-13-28)18(22)29;/h3-4,9,15-16H,2,5-8,10-14H2,1H3,(H2,22,29)(H,25,30)(H2,23,26,27);1H.

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

1-[3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 543.45 g/mol, XLogP of 0.98, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111928131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).