tert-butyl N-ethyl-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide

C21H40IN5O4 — CID 111300928

About tert-butyl N-ethyl-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide

tert-butyl N-ethyl-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide (PubChem CID 111300928) has the molecular formula C21H40IN5O4 and a molecular weight of 553.49 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-ethyl-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111300928
• Molecular Formula: C21H40IN5O4
• Molecular Weight: 553.49 g/mol
• Exact Mass: 553.21
• IUPAC Name: tert-butyl N-ethyl-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide
• SMILES: CCN/C(=N\CCN(CC)C(=O)OC(C)(C)C)N1CCN(C(=O)C2CCCO2)CC1.I
• InChI: InChI=1S/C21H39N5O4.HI/c1-6-22-19(23-10-11-24(7-2)20(28)30-21(3,4)5)26-14-12-25(13-15-26)18(27)17-9-8-16-29-17;/h17H,6-16H2,1-5H3,(H,22,23);1H
• InChIKey: CTZXBTLNTOFLPP-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 86.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
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-ethyl-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-ethyl-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide (CID 111300928) is tert-butyl N-ethyl-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-ethyl-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-ethyl-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CCN(CC)C(=O)OC(C)(C)C)N1CCN(C(=O)C2CCCO2)CC1.I.

What is the InChIKey of tert-butyl N-ethyl-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide?

The InChIKey is CTZXBTLNTOFLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O4.HI/c1-6-22-19(23-10-11-24(7-2)20(28)30-21(3,4)5)26-14-12-25(13-15-26)18(27)17-9-8-16-29-17;/h17H,6-16H2,1-5H3,(H,22,23);1H.

What are the key properties of tert-butyl N-ethyl-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide?

tert-butyl N-ethyl-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide has a molecular weight of 553.49 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-ethyl-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111300928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).