2-[[(3-ethoxypropylamino)-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H32IN7O3 — CID 110042892

About 2-[[(3-ethoxypropylamino)-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3-ethoxypropylamino)-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110042892) has the molecular formula C18H32IN7O3 and a molecular weight of 521.40 g/mol. Its IUPAC name is 2-[[(3-ethoxypropylamino)-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(3-ethoxypropylamino)-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110042892
• Molecular Formula: C18H32IN7O3
• Molecular Weight: 521.40 g/mol
• Exact Mass: 521.16
• IUPAC Name: 2-[[(3-ethoxypropylamino)-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCOCCCN/C(=N\CC(=O)N(C)C)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C18H31N7O3.HI/c1-5-28-10-6-7-19-18(20-12-16(26)22(2)3)24-8-9-25(17(27)14-24)15-11-21-23(4)13-15;/h11,13H,5-10,12,14H2,1-4H3,(H,19,20);1H
• InChIKey: PCZVTNIKAOPEHV-UHFFFAOYSA-N
• XLogP: 0.15
• TPSA: 95.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.40
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	1
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 2-[[(3-ethoxypropylamino)-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(3-ethoxypropylamino)-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110042892) is 2-[[(3-ethoxypropylamino)-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[(3-ethoxypropylamino)-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(3-ethoxypropylamino)-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOCCCN/C(=N\CC(=O)N(C)C)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of 2-[[(3-ethoxypropylamino)-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is PCZVTNIKAOPEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O3.HI/c1-5-28-10-6-7-19-18(20-12-16(26)22(2)3)24-8-9-25(17(27)14-24)15-11-21-23(4)13-15;/h11,13H,5-10,12,14H2,1-4H3,(H,19,20);1H.

What are the key properties of 2-[[(3-ethoxypropylamino)-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[(3-ethoxypropylamino)-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 521.40 g/mol, XLogP of 0.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3-ethoxypropylamino)-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110042892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).