tert-butyl N-[2-[[ethylamino-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide

C21H43IN6O3 — CID 109394286

About tert-butyl N-[2-[[ethylamino-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide

tert-butyl N-[2-[[ethylamino-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide (PubChem CID 109394286) has the molecular formula C21H43IN6O3 and a molecular weight of 554.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[ethylamino-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[ethylamino-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
• PubChem CID: 109394286
• Molecular Formula: C21H43IN6O3
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.24
• IUPAC Name: tert-butyl N-[2-[[ethylamino-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
• SMILES: CCCN(CC/N=C(\NCC)NC1CCN(CC(=O)NC)CC1)C(=O)OC(C)(C)C.I
• InChI: InChI=1S/C21H42N6O3.HI/c1-7-12-27(20(29)30-21(3,4)5)15-11-24-19(23-8-2)25-17-9-13-26(14-10-17)16-18(28)22-6;/h17H,7-16H2,1-6H3,(H,22,28)(H2,23,24,25);1H
• InChIKey: WPUZRNAJGFIZPH-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 98.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	2.02
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 tert-butyl N-[2-[[ethylamino-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[ethylamino-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide (CID 109394286) is tert-butyl N-[2-[[ethylamino-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[ethylamino-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[ethylamino-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide is CCCN(CC/N=C(\NCC)NC1CCN(CC(=O)NC)CC1)C(=O)OC(C)(C)C.I.

What is the InChIKey of tert-butyl N-[2-[[ethylamino-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?

The InChIKey is WPUZRNAJGFIZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6O3.HI/c1-7-12-27(20(29)30-21(3,4)5)15-11-24-19(23-8-2)25-17-9-13-26(14-10-17)16-18(28)22-6;/h17H,7-16H2,1-6H3,(H,22,28)(H2,23,24,25);1H.

What are the key properties of tert-butyl N-[2-[[ethylamino-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?

tert-butyl N-[2-[[ethylamino-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide has a molecular weight of 554.52 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[ethylamino-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide is sourced from PubChem (CID 109394286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).