N-[2-[[ethylamino-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide

C21H31IN6O3 — CID 111378439

About N-[2-[[ethylamino-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide

N-[2-[[ethylamino-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide (PubChem CID 111378439) has the molecular formula C21H31IN6O3 and a molecular weight of 542.42 g/mol. Its IUPAC name is N-[2-[[ethylamino-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[ethylamino-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
• PubChem CID: 111378439
• Molecular Formula: C21H31IN6O3
• Molecular Weight: 542.42 g/mol
• Exact Mass: 542.15
• IUPAC Name: N-[2-[[ethylamino-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
• SMILES: CCN/C(=N\CCNC(=O)c1ccccc1O)N1CCN(Cc2cc(C)on2)CC1.I
• InChI: InChI=1S/C21H30N6O3.HI/c1-3-22-21(24-9-8-23-20(29)18-6-4-5-7-19(18)28)27-12-10-26(11-13-27)15-17-14-16(2)30-25-17;/h4-7,14,28H,3,8-13,15H2,1-2H3,(H,22,24)(H,23,29);1H
• InChIKey: PJEYZDZFTNMEGT-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 106.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.42
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[[ethylamino-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide?

The IUPAC name of N-[2-[[ethylamino-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide (CID 111378439) is N-[2-[[ethylamino-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide.

What is the SMILES notation for N-[2-[[ethylamino-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide?

The canonical SMILES for N-[2-[[ethylamino-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccccc1O)N1CCN(Cc2cc(C)on2)CC1.I.

What is the InChIKey of N-[2-[[ethylamino-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide?

The InChIKey is PJEYZDZFTNMEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3.HI/c1-3-22-21(24-9-8-23-20(29)18-6-4-5-7-19(18)28)27-12-10-26(11-13-27)15-17-14-16(2)30-25-17;/h4-7,14,28H,3,8-13,15H2,1-2H3,(H,22,24)(H,23,29);1H.

What are the key properties of N-[2-[[ethylamino-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide?

N-[2-[[ethylamino-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide has a molecular weight of 542.42 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[ethylamino-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide is sourced from PubChem (CID 111378439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).