(2S)-2-(2-bromoethyl)-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,4-dicarboxamide

C30H43BrN4O2 — CID 70084885

About (2S)-2-(2-bromoethyl)-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,4-dicarboxamide

(2S)-2-(2-bromoethyl)-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,4-dicarboxamide (PubChem CID 70084885) has the molecular formula C30H43BrN4O2 and a molecular weight of 571.60 g/mol. Its IUPAC name is (2S)-2-(2-bromoethyl)-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,4-dicarboxamide.

Molecular Properties

• Compound Name: (2S)-2-(2-bromoethyl)-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,4-dicarboxamide
• PubChem CID: 70084885
• Molecular Formula: C30H43BrN4O2
• Molecular Weight: 571.60 g/mol
• Exact Mass: 570.26
• IUPAC Name: (2S)-2-(2-bromoethyl)-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,4-dicarboxamide
• SMILES: CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@@H](CCBr)C1
• InChI: InChI=1S/C30H43BrN4O2/c1-3-5-13-21-32(22-14-6-4-2)29(36)33-23-24-34(28(25-33)19-20-31)30(37)35(26-15-9-7-10-16-26)27-17-11-8-12-18-27/h7-12,15-18,28H,3-6,13-14,19-25H2,1-2H3/t28-/m0/s1
• InChIKey: FXGSXRWJQWIRCY-NDEPHWFRSA-N
• XLogP: 7.52
• TPSA: 47.10 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromoethyl)-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,4-dicarboxamide?

The IUPAC name of (2S)-2-(2-bromoethyl)-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,4-dicarboxamide (CID 70084885) is (2S)-2-(2-bromoethyl)-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,4-dicarboxamide.

What is the SMILES notation for (2S)-2-(2-bromoethyl)-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,4-dicarboxamide?

The canonical SMILES for (2S)-2-(2-bromoethyl)-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,4-dicarboxamide is CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@@H](CCBr)C1.

What is the InChIKey of (2S)-2-(2-bromoethyl)-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,4-dicarboxamide?

The InChIKey is FXGSXRWJQWIRCY-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H43BrN4O2/c1-3-5-13-21-32(22-14-6-4-2)29(36)33-23-24-34(28(25-33)19-20-31)30(37)35(26-15-9-7-10-16-26)27-17-11-8-12-18-27/h7-12,15-18,28H,3-6,13-14,19-25H2,1-2H3/t28-/m0/s1.

What are the key properties of (2S)-2-(2-bromoethyl)-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,4-dicarboxamide?

(2S)-2-(2-bromoethyl)-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,4-dicarboxamide has a molecular weight of 571.60 g/mol, XLogP of 7.52, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-bromoethyl)-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,4-dicarboxamide is sourced from PubChem (CID 70084885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).