N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide

C21H31IN6O2 — CID 110043942

About N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110043942) has the molecular formula C21H31IN6O2 and a molecular weight of 526.42 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
• PubChem CID: 110043942
• Molecular Formula: C21H31IN6O2
• Molecular Weight: 526.42 g/mol
• Exact Mass: 526.16
• IUPAC Name: N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(\NCCc1ccccc1)N1CCN(Cc2ccon2)CC1.I
• InChI: InChI=1S/C21H30N6O2.HI/c1-25(2)20(28)16-23-21(22-10-8-18-6-4-3-5-7-18)27-13-11-26(12-14-27)17-19-9-15-29-24-19;/h3-7,9,15H,8,10-14,16-17H2,1-2H3,(H,22,23);1H
• InChIKey: LKSDRQQNIGUIEP-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 77.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
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,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide (CID 110043942) is N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCc1ccccc1)N1CCN(Cc2ccon2)CC1.I.

What is the InChIKey of N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide?

The InChIKey is LKSDRQQNIGUIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2.HI/c1-25(2)20(28)16-23-21(22-10-8-18-6-4-3-5-7-18)27-13-11-26(12-14-27)17-19-9-15-29-24-19;/h3-7,9,15H,8,10-14,16-17H2,1-2H3,(H,22,23);1H.

What are the key properties of N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide?

N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110043942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).