tert-butyl 3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

C24H41IN4O4 — CID 111213406

About tert-butyl 3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111213406) has the molecular formula C24H41IN4O4 and a molecular weight of 576.52 g/mol. Its IUPAC name is tert-butyl 3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
• PubChem CID: 111213406
• Molecular Formula: C24H41IN4O4
• Molecular Weight: 576.52 g/mol
• Exact Mass: 576.22
• IUPAC Name: tert-butyl 3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
• SMILES: CCN/C(=N\CC1CCCN(C(=O)OC(C)(C)C)C1)NCCc1ccc(OC)c(OC)c1.I
• InChI: InChI=1S/C24H40N4O4.HI/c1-7-25-22(26-13-12-18-10-11-20(30-5)21(15-18)31-6)27-16-19-9-8-14-28(17-19)23(29)32-24(2,3)4;/h10-11,15,19H,7-9,12-14,16-17H2,1-6H3,(H2,25,26,27);1H
• InChIKey: IUNSHKAPYWSNDD-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 84.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.52
LogP ≤ 5	4.07
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 3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111213406) is tert-butyl 3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC1CCCN(C(=O)OC(C)(C)C)C1)NCCc1ccc(OC)c(OC)c1.I.

What is the InChIKey of tert-butyl 3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?

The InChIKey is IUNSHKAPYWSNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O4.HI/c1-7-25-22(26-13-12-18-10-11-20(30-5)21(15-18)31-6)27-16-19-9-8-14-28(17-19)23(29)32-24(2,3)4;/h10-11,15,19H,7-9,12-14,16-17H2,1-6H3,(H2,25,26,27);1H.

What are the key properties of tert-butyl 3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?

tert-butyl 3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 576.52 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111213406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).