2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide

C20H31IN6O3 — CID 111366590

About 2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide

2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide (PubChem CID 111366590) has the molecular formula C20H31IN6O3 and a molecular weight of 530.41 g/mol. Its IUPAC name is 2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
• PubChem CID: 111366590
• Molecular Formula: C20H31IN6O3
• Molecular Weight: 530.41 g/mol
• Exact Mass: 530.15
• IUPAC Name: 2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
• SMILES: C=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)NC(C)C)CC1.I
• InChI: InChI=1S/C20H30N6O3.HI/c1-4-9-21-20(22-14-17-5-7-18(8-6-17)26(28)29)25-12-10-24(11-13-25)15-19(27)23-16(2)3;/h4-8,16H,1,9-15H2,2-3H3,(H,21,22)(H,23,27);1H
• InChIKey: YEUURWGTGUOMEG-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 103.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.41
LogP ≤ 5	1.99
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?

The IUPAC name of 2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide (CID 111366590) is 2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide.

What is the SMILES notation for 2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?

The canonical SMILES for 2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide is C=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)NC(C)C)CC1.I.

What is the InChIKey of 2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?

The InChIKey is YEUURWGTGUOMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O3.HI/c1-4-9-21-20(22-14-17-5-7-18(8-6-17)26(28)29)25-12-10-24(11-13-25)15-19(27)23-16(2)3;/h4-8,16H,1,9-15H2,2-3H3,(H,21,22)(H,23,27);1H.

What are the key properties of 2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?

2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide has a molecular weight of 530.41 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide is sourced from PubChem (CID 111366590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).