N-(5-chloro-2-pyridinyl)-5-(dimethylamino)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide

C28H30ClN5O2 — CID 159566547

About N-(5-chloro-2-pyridinyl)-5-(dimethylamino)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide

N-(5-chloro-2-pyridinyl)-5-(dimethylamino)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide (PubChem CID 159566547) has the molecular formula C28H30ClN5O2 and a molecular weight of 504.03 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-5-(dimethylamino)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-5-(dimethylamino)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
• PubChem CID: 159566547
• Molecular Formula: C28H30ClN5O2
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.21
• IUPAC Name: N-(5-chloro-2-pyridinyl)-5-(dimethylamino)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Cc2ccc(N(C)C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1
• InChI: InChI=1S/C28H30ClN5O2/c1-33(2)23-12-10-21(24(17-23)28(36)32-26-13-11-22(29)18-31-26)16-25(35)19-6-8-20(9-7-19)27(30)34-14-4-3-5-15-34/h6-13,17-18,30H,3-5,14-16H2,1-2H3,(H,31,32,36)/b30-27-
• InChIKey: XDZPHMIYLGOWJK-IKPAITLHSA-N
• XLogP: 5.29
• TPSA: 89.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	5.29
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'}

Frequently Asked Questions

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

The IUPAC name of N-(5-chloro-2-pyridinyl)-5-(dimethylamino)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide (CID 159566547) is N-(5-chloro-2-pyridinyl)-5-(dimethylamino)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide.

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

The canonical SMILES for N-(5-chloro-2-pyridinyl)-5-(dimethylamino)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide is [H]/N=C(/c1ccc(C(=O)Cc2ccc(N(C)C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1.

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

The InChIKey is XDZPHMIYLGOWJK-IKPAITLHSA-N. The full InChI is InChI=1S/C28H30ClN5O2/c1-33(2)23-12-10-21(24(17-23)28(36)32-26-13-11-22(29)18-31-26)16-25(35)19-6-8-20(9-7-19)27(30)34-14-4-3-5-15-34/h6-13,17-18,30H,3-5,14-16H2,1-2H3,(H,31,32,36)/b30-27-.

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

N-(5-chloro-2-pyridinyl)-5-(dimethylamino)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide has a molecular weight of 504.03 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-5-(dimethylamino)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 159566547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).