N-ethyl-4-(2-hydroxyphenyl)-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C22H34IN5O2 — CID 111511780

About N-ethyl-4-(2-hydroxyphenyl)-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(2-hydroxyphenyl)-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111511780) has the molecular formula C22H34IN5O2 and a molecular weight of 527.45 g/mol. Its IUPAC name is N-ethyl-4-(2-hydroxyphenyl)-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(2-hydroxyphenyl)-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111511780
• Molecular Formula: C22H34IN5O2
• Molecular Weight: 527.45 g/mol
• Exact Mass: 527.18
• IUPAC Name: N-ethyl-4-(2-hydroxyphenyl)-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(C(CC)CC)no1)N1CCN(c2ccccc2O)CC1.I
• InChI: InChI=1S/C22H33N5O2.HI/c1-4-17(5-2)19-15-18(29-25-19)16-24-22(23-6-3)27-13-11-26(12-14-27)20-9-7-8-10-21(20)28;/h7-10,15,17,28H,4-6,11-14,16H2,1-3H3,(H,23,24);1H
• InChIKey: UCGBCVBYEHVTHA-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 77.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.45
LogP ≤ 5	4.19
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-ethyl-4-(2-hydroxyphenyl)-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-(2-hydroxyphenyl)-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111511780) is N-ethyl-4-(2-hydroxyphenyl)-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-(2-hydroxyphenyl)-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-4-(2-hydroxyphenyl)-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cc(C(CC)CC)no1)N1CCN(c2ccccc2O)CC1.I.

What is the InChIKey of N-ethyl-4-(2-hydroxyphenyl)-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is UCGBCVBYEHVTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2.HI/c1-4-17(5-2)19-15-18(29-25-19)16-24-22(23-6-3)27-13-11-26(12-14-27)20-9-7-8-10-21(20)28;/h7-10,15,17,28H,4-6,11-14,16H2,1-3H3,(H,23,24);1H.

What are the key properties of N-ethyl-4-(2-hydroxyphenyl)-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

N-ethyl-4-(2-hydroxyphenyl)-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 527.45 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(2-hydroxyphenyl)-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111511780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).