1-benzyl-4-[1,1-dichloro-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]piperazine

C23H25Cl3N6O2 — CID 3507049

About 1-benzyl-4-[1,1-dichloro-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]piperazine

1-benzyl-4-[1,1-dichloro-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]piperazine (PubChem CID 3507049) has the molecular formula C23H25Cl3N6O2 and a molecular weight of 523.85 g/mol. Its IUPAC name is 1-benzyl-4-[1,1-dichloro-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]piperazine.

Molecular Properties

• Compound Name: 1-benzyl-4-[1,1-dichloro-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]piperazine
• PubChem CID: 3507049
• Molecular Formula: C23H25Cl3N6O2
• Molecular Weight: 523.85 g/mol
• Exact Mass: 522.11
• IUPAC Name: 1-benzyl-4-[1,1-dichloro-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]piperazine
• SMILES: O=[N+]([O-])C(=C1NCCN1Cc1ccc(Cl)nc1)C(=C(Cl)Cl)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C23H25Cl3N6O2/c24-19-7-6-18(14-28-19)16-31-9-8-27-23(31)21(32(33)34)20(22(25)26)30-12-10-29(11-13-30)15-17-4-2-1-3-5-17/h1-7,14,27H,8-13,15-16H2
• InChIKey: JHZJMYSLALDGHT-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 77.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.85
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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 1-benzyl-4-[1,1-dichloro-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]piperazine?

The IUPAC name of 1-benzyl-4-[1,1-dichloro-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]piperazine (CID 3507049) is 1-benzyl-4-[1,1-dichloro-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]piperazine.

What is the SMILES notation for 1-benzyl-4-[1,1-dichloro-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]piperazine?

The canonical SMILES for 1-benzyl-4-[1,1-dichloro-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]piperazine is O=[N+]([O-])C(=C1NCCN1Cc1ccc(Cl)nc1)C(=C(Cl)Cl)N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of 1-benzyl-4-[1,1-dichloro-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]piperazine?

The InChIKey is JHZJMYSLALDGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl3N6O2/c24-19-7-6-18(14-28-19)16-31-9-8-27-23(31)21(32(33)34)20(22(25)26)30-12-10-29(11-13-30)15-17-4-2-1-3-5-17/h1-7,14,27H,8-13,15-16H2.

What are the key properties of 1-benzyl-4-[1,1-dichloro-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]piperazine?

1-benzyl-4-[1,1-dichloro-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]piperazine has a molecular weight of 523.85 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-[1,1-dichloro-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]piperazine is sourced from PubChem (CID 3507049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).