1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione

C₁₄H₁₈BrN₃O₂ — CID 114380631

About 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione

1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione (PubChem CID 114380631) has the molecular formula C₁₄H₁₈BrN₃O₂ and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione.

Molecular Properties

• Compound Name: 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione
• PubChem CID: 114380631
• Molecular Formula: C₁₄H₁₈BrN₃O₂
• Molecular Weight: 340.22 g/mol
• Exact Mass: 339.06
• IUPAC Name: 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione
• SMILES: CCCN1CC(=O)N(Cc2ccc(Br)cc2N)CC1=O
• InChI: InChI=1S/C14H18BrN3O2/c1-2-5-17-8-14(20)18(9-13(17)19)7-10-3-4-11(15)6-12(10)16/h3-4,6H,2,5,7-9,16H2,1H3
• InChIKey: SPZGPWVHWBENHA-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 66.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.22
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione?

The IUPAC name of 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione (CID 114380631) is 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione.

What is the SMILES notation for 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione?

The canonical SMILES for 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione is CCCN1CC(=O)N(Cc2ccc(Br)cc2N)CC1=O.

What is the InChIKey of 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione?

The InChIKey is SPZGPWVHWBENHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-2-5-17-8-14(20)18(9-13(17)19)7-10-3-4-11(15)6-12(10)16/h3-4,6H,2,5,7-9,16H2,1H3.

What are the key properties of 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione?

1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione has a molecular weight of 340.22 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione is sourced from PubChem (CID 114380631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114380631 — identifiers, structure, computed properties (public domain)

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