N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide

C₂₄H₂₅ClN₄O₃ — CID 166630297

About N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide

N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide (PubChem CID 166630297) has the molecular formula C₂₄H₂₅ClN₄O₃ and a molecular weight of 452.94 g/mol. Its IUPAC name is N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide
• PubChem CID: 166630297
• Molecular Formula: C₂₄H₂₅ClN₄O₃
• Molecular Weight: 452.94 g/mol
• Exact Mass: 452.16
• IUPAC Name: N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide
• SMILES: COc1cccc(-c2cccc(C(=O)Nc3ccc(CNCCNC(C)=O)cn3)c2Cl)c1
• InChI: InChI=1S/C24H25ClN4O3/c1-16(30)27-12-11-26-14-17-9-10-22(28-15-17)29-24(31)21-8-4-7-20(23(21)25)18-5-3-6-19(13-18)32-2/h3-10,13,15,26H,11-12,14H2,1-2H3,(H,27,30)(H,28,29,31)
• InChIKey: QCTFWJDAMIUYKH-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.94
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide?

The IUPAC name of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide (CID 166630297) is N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide.

What is the SMILES notation for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide?

The canonical SMILES for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cccc(C(=O)Nc3ccc(CNCCNC(C)=O)cn3)c2Cl)c1.

What is the InChIKey of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide?

The InChIKey is QCTFWJDAMIUYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-16(30)27-12-11-26-14-17-9-10-22(28-15-17)29-24(31)21-8-4-7-20(23(21)25)18-5-3-6-19(13-18)32-2/h3-10,13,15,26H,11-12,14H2,1-2H3,(H,27,30)(H,28,29,31).

What are the key properties of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide?

N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide has a molecular weight of 452.94 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 166630297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166630297 — identifiers, structure, computed properties (public domain)

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