2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetamide

C32H40N6O3 — CID 59833479

About 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetamide

2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetamide (PubChem CID 59833479) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetamide
• PubChem CID: 59833479
• Molecular Formula: C32H40N6O3
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.32
• IUPAC Name: 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetamide
• SMILES: Cc1cc(C)c2nc(NCCCN3CCOC(CC(N)=O)C3)n(Cc3nc(C)ccc3OCc3ccccc3)c2c1
• InChI: InChI=1S/C32H40N6O3/c1-22-16-23(2)31-28(17-22)38(20-27-29(11-10-24(3)35-27)41-21-25-8-5-4-6-9-25)32(36-31)34-12-7-13-37-14-15-40-26(19-37)18-30(33)39/h4-6,8-11,16-17,26H,7,12-15,18-21H2,1-3H3,(H2,33,39)(H,34,36)
• InChIKey: NPUXCIZQPSTFNF-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetamide?

The IUPAC name of 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetamide (CID 59833479) is 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetamide.

What is the SMILES notation for 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetamide?

The canonical SMILES for 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetamide is Cc1cc(C)c2nc(NCCCN3CCOC(CC(N)=O)C3)n(Cc3nc(C)ccc3OCc3ccccc3)c2c1.

What is the InChIKey of 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetamide?

The InChIKey is NPUXCIZQPSTFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-22-16-23(2)31-28(17-22)38(20-27-29(11-10-24(3)35-27)41-21-25-8-5-4-6-9-25)32(36-31)34-12-7-13-37-14-15-40-26(19-37)18-30(33)39/h4-6,8-11,16-17,26H,7,12-15,18-21H2,1-3H3,(H2,33,39)(H,34,36).

What are the key properties of 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetamide?

2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetamide has a molecular weight of 556.71 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetamide is sourced from PubChem (CID 59833479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).