3-(chloromethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(2-methyl-3-pyridinyl)benzamide

C24H24ClN3O — CID 146455897

About 3-(chloromethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(2-methyl-3-pyridinyl)benzamide

3-(chloromethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(2-methyl-3-pyridinyl)benzamide (PubChem CID 146455897) has the molecular formula C24H24ClN3O and a molecular weight of 405.93 g/mol. Its IUPAC name is 3-(chloromethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(2-methyl-3-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 3-(chloromethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(2-methyl-3-pyridinyl)benzamide
• PubChem CID: 146455897
• Molecular Formula: C24H24ClN3O
• Molecular Weight: 405.93 g/mol
• Exact Mass: 405.16
• IUPAC Name: 3-(chloromethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(2-methyl-3-pyridinyl)benzamide
• SMILES: Cc1ccnc(C(NC(=O)c2cc(CCl)cc(-c3cccnc3C)c2)C2CC2)c1
• InChI: InChI=1S/C24H24ClN3O/c1-15-7-9-27-22(10-15)23(18-5-6-18)28-24(29)20-12-17(14-25)11-19(13-20)21-4-3-8-26-16(21)2/h3-4,7-13,18,23H,5-6,14H2,1-2H3,(H,28,29)
• InChIKey: FICIZAIPIFPFAQ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.93
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(2-methyl-3-pyridinyl)benzamide?

The IUPAC name of 3-(chloromethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(2-methyl-3-pyridinyl)benzamide (CID 146455897) is 3-(chloromethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(2-methyl-3-pyridinyl)benzamide.

What is the SMILES notation for 3-(chloromethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(2-methyl-3-pyridinyl)benzamide?

The canonical SMILES for 3-(chloromethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(2-methyl-3-pyridinyl)benzamide is Cc1ccnc(C(NC(=O)c2cc(CCl)cc(-c3cccnc3C)c2)C2CC2)c1.

What is the InChIKey of 3-(chloromethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(2-methyl-3-pyridinyl)benzamide?

The InChIKey is FICIZAIPIFPFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O/c1-15-7-9-27-22(10-15)23(18-5-6-18)28-24(29)20-12-17(14-25)11-19(13-20)21-4-3-8-26-16(21)2/h3-4,7-13,18,23H,5-6,14H2,1-2H3,(H,28,29).

What are the key properties of 3-(chloromethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(2-methyl-3-pyridinyl)benzamide?

3-(chloromethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(2-methyl-3-pyridinyl)benzamide has a molecular weight of 405.93 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(chloromethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(2-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 146455897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).