N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide

C21H38IN5OS — CID 111323291

About N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111323291) has the molecular formula C21H38IN5OS and a molecular weight of 535.54 g/mol. Its IUPAC name is N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide
• PubChem CID: 111323291
• Molecular Formula: C21H38IN5OS
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.18
• IUPAC Name: N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide
• SMILES: CCN/C(=N\CC(=O)NC(C)(C)C)NCC(c1cccs1)N1CCC(C)CC1.I
• InChI: InChI=1S/C21H37N5OS.HI/c1-6-22-20(24-15-19(27)25-21(3,4)5)23-14-17(18-8-7-13-28-18)26-11-9-16(2)10-12-26;/h7-8,13,16-17H,6,9-12,14-15H2,1-5H3,(H,25,27)(H2,22,23,24);1H
• InChIKey: HDOKUHYOXWHXPH-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide (CID 111323291) is N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)NCC(c1cccs1)N1CCC(C)CC1.I.

What is the InChIKey of N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide?

The InChIKey is HDOKUHYOXWHXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5OS.HI/c1-6-22-20(24-15-19(27)25-21(3,4)5)23-14-17(18-8-7-13-28-18)26-11-9-16(2)10-12-26;/h7-8,13,16-17H,6,9-12,14-15H2,1-5H3,(H,25,27)(H2,22,23,24);1H.

What are the key properties of N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide?

N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 535.54 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111323291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).