3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide

C26H24Cl2N4O2 — CID 59585414

About 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide

3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide (PubChem CID 59585414) has the molecular formula C26H24Cl2N4O2 and a molecular weight of 495.41 g/mol. Its IUPAC name is 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide
• PubChem CID: 59585414
• Molecular Formula: C26H24Cl2N4O2
• Molecular Weight: 495.41 g/mol
• Exact Mass: 494.13
• IUPAC Name: 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Cc2c(Cl)cc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1
• InChI: InChI=1S/C26H24Cl2N4O2/c1-16-12-21(26(34)31-24-9-8-19(27)15-30-24)20(22(28)13-16)14-23(33)17-4-6-18(7-5-17)25(29)32-10-2-3-11-32/h4-9,12-13,15,29H,2-3,10-11,14H2,1H3,(H,30,31,34)/b29-25-
• InChIKey: WRQQJRXDKUGWNL-GNVQSUKOSA-N
• XLogP: 5.80
• TPSA: 86.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.41
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide?

The IUPAC name of 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide (CID 59585414) is 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide.

What is the SMILES notation for 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide?

The canonical SMILES for 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide is [H]/N=C(/c1ccc(C(=O)Cc2c(Cl)cc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1.

What is the InChIKey of 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide?

The InChIKey is WRQQJRXDKUGWNL-GNVQSUKOSA-N. The full InChI is InChI=1S/C26H24Cl2N4O2/c1-16-12-21(26(34)31-24-9-8-19(27)15-30-24)20(22(28)13-16)14-23(33)17-4-6-18(7-5-17)25(29)32-10-2-3-11-32/h4-9,12-13,15,29H,2-3,10-11,14H2,1H3,(H,30,31,34)/b29-25-.

What are the key properties of 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide?

3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide has a molecular weight of 495.41 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 59585414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).