1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide

C21H43IN6O — CID 111370658

About 1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide

1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111370658) has the molecular formula C21H43IN6O and a molecular weight of 522.52 g/mol. Its IUPAC name is 1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
• PubChem CID: 111370658
• Molecular Formula: C21H43IN6O
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.25
• IUPAC Name: 1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCCC(C(N)=O)C1)NCCCN1CCCCC1C.I
• InChI: InChI=1S/C21H42N6O.HI/c1-3-23-21(25-12-8-16-27-15-5-4-9-18(27)2)24-11-7-14-26-13-6-10-19(17-26)20(22)28;/h18-19H,3-17H2,1-2H3,(H2,22,28)(H2,23,24,25);1H
• InChIKey: DBIPONOGIFEBKB-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 85.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide?

The IUPAC name of 1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide (CID 111370658) is 1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide.

What is the SMILES notation for 1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide?

The canonical SMILES for 1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide is CCN/C(=N\CCCN1CCCC(C(N)=O)C1)NCCCN1CCCCC1C.I.

What is the InChIKey of 1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide?

The InChIKey is DBIPONOGIFEBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6O.HI/c1-3-23-21(25-12-8-16-27-15-5-4-9-18(27)2)24-11-7-14-26-13-6-10-19(17-26)20(22)28;/h18-19H,3-17H2,1-2H3,(H2,22,28)(H2,23,24,25);1H.

What are the key properties of 1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide?

1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 522.52 g/mol, XLogP of 2.01, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111370658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).