2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide

C21H33IN6O3 — CID 110021303

About 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide

2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide (PubChem CID 110021303) has the molecular formula C21H33IN6O3 and a molecular weight of 544.44 g/mol. Its IUPAC name is 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
• PubChem CID: 110021303
• Molecular Formula: C21H33IN6O3
• Molecular Weight: 544.44 g/mol
• Exact Mass: 544.17
• IUPAC Name: 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
• SMILES: CCC(C)N/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)NC2CC2)CC1.I
• InChI: InChI=1S/C21H32N6O3.HI/c1-3-16(2)23-21(22-14-17-4-8-19(9-5-17)27(29)30)26-12-10-25(11-13-26)15-20(28)24-18-6-7-18;/h4-5,8-9,16,18H,3,6-7,10-15H2,1-2H3,(H,22,23)(H,24,28);1H
• InChIKey: HMXUDVWPBGBDMP-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 103.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	2.35
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide?

The IUPAC name of 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide (CID 110021303) is 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide.

What is the SMILES notation for 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide?

The canonical SMILES for 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide is CCC(C)N/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)NC2CC2)CC1.I.

What is the InChIKey of 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide?

The InChIKey is HMXUDVWPBGBDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3.HI/c1-3-16(2)23-21(22-14-17-4-8-19(9-5-17)27(29)30)26-12-10-25(11-13-26)15-20(28)24-18-6-7-18;/h4-5,8-9,16,18H,3,6-7,10-15H2,1-2H3,(H,22,23)(H,24,28);1H.

What are the key properties of 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide?

2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide has a molecular weight of 544.44 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide is sourced from PubChem (CID 110021303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).