N-tert-butyl-2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide;hydroiodide

C22H38IN5O3 — CID 111303140

About N-tert-butyl-2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111303140) has the molecular formula C22H38IN5O3 and a molecular weight of 547.48 g/mol. Its IUPAC name is N-tert-butyl-2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide;hydroiodide
• PubChem CID: 111303140
• Molecular Formula: C22H38IN5O3
• Molecular Weight: 547.48 g/mol
• Exact Mass: 547.20
• IUPAC Name: N-tert-butyl-2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide;hydroiodide
• SMILES: CCN/C(=N\CC(=O)NC(C)(C)C)N1CCN(Cc2cc(OC)ccc2OC)CC1.I
• InChI: InChI=1S/C22H37N5O3.HI/c1-7-23-21(24-15-20(28)25-22(2,3)4)27-12-10-26(11-13-27)16-17-14-18(29-5)8-9-19(17)30-6;/h8-9,14H,7,10-13,15-16H2,1-6H3,(H,23,24)(H,25,28);1H
• InChIKey: CUWPHOGYTCVWNO-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 78.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.48
LogP ≤ 5	2.32
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 N-tert-butyl-2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N-tert-butyl-2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide;hydroiodide (CID 111303140) is N-tert-butyl-2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N-tert-butyl-2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N-tert-butyl-2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)N1CCN(Cc2cc(OC)ccc2OC)CC1.I.

What is the InChIKey of N-tert-butyl-2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide;hydroiodide?

The InChIKey is CUWPHOGYTCVWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O3.HI/c1-7-23-21(24-15-20(28)25-22(2,3)4)27-12-10-26(11-13-27)16-17-14-18(29-5)8-9-19(17)30-6;/h8-9,14H,7,10-13,15-16H2,1-6H3,(H,23,24)(H,25,28);1H.

What are the key properties of N-tert-butyl-2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide;hydroiodide?

N-tert-butyl-2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 547.48 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111303140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).