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

C23H48IN5O3 — CID 109395755

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

tert-butyl N-[2-[[ethylamino-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide (PubChem CID 109395755) has the molecular formula C23H48IN5O3 and a molecular weight of 569.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[ethylamino-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[ethylamino-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
• PubChem CID: 109395755
• Molecular Formula: C23H48IN5O3
• Molecular Weight: 569.57 g/mol
• Exact Mass: 569.28
• IUPAC Name: tert-butyl N-[2-[[ethylamino-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
• SMILES: CCCN(CC/N=C(\NCC)NC1CCN(CCOC(C)C)CC1)C(=O)OC(C)(C)C.I
• InChI: InChI=1S/C23H47N5O3.HI/c1-8-13-28(22(29)31-23(5,6)7)16-12-25-21(24-9-2)26-20-10-14-27(15-11-20)17-18-30-19(3)4;/h19-20H,8-18H2,1-7H3,(H2,24,25,26);1H
• InChIKey: LDFXDWOZXKHQHT-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 78.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.57
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
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-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[ethylamino-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide (CID 109395755) is tert-butyl N-[2-[[ethylamino-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide.

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

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

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

The InChIKey is LDFXDWOZXKHQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47N5O3.HI/c1-8-13-28(22(29)31-23(5,6)7)16-12-25-21(24-9-2)26-20-10-14-27(15-11-20)17-18-30-19(3)4;/h19-20H,8-18H2,1-7H3,(H2,24,25,26);1H.

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

tert-butyl N-[2-[[ethylamino-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide has a molecular weight of 569.57 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[ethylamino-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide is sourced from PubChem (CID 109395755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).