5-[2-[3-(dimethylamino)phenoxy]ethoxy]-N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]pyridin-2-amine

C33H35N5O3 — CID 167466322

About 5-[2-[3-(dimethylamino)phenoxy]ethoxy]-N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]pyridin-2-amine

5-[2-[3-(dimethylamino)phenoxy]ethoxy]-N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]pyridin-2-amine (PubChem CID 167466322) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 5-[2-[3-(dimethylamino)phenoxy]ethoxy]-N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[2-[3-(dimethylamino)phenoxy]ethoxy]-N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]pyridin-2-amine
• PubChem CID: 167466322
• Molecular Formula: C33H35N5O3
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.27
• IUPAC Name: 5-[2-[3-(dimethylamino)phenoxy]ethoxy]-N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]pyridin-2-amine
• SMILES: COc1cccc(CN(Cc2cccc(-n3ccnc3)c2)c2ccc(OCCOc3cccc(N(C)C)c3)cn2)c1
• InChI: InChI=1S/C33H35N5O3/c1-36(2)28-9-6-12-31(21-28)40-17-18-41-32-13-14-33(35-22-32)38(24-27-8-5-11-30(20-27)39-3)23-26-7-4-10-29(19-26)37-16-15-34-25-37/h4-16,19-22,25H,17-18,23-24H2,1-3H3
• InChIKey: BXGWOWMGWRTHOA-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 64.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
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 5-[2-[3-(dimethylamino)phenoxy]ethoxy]-N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]pyridin-2-amine?

The IUPAC name of 5-[2-[3-(dimethylamino)phenoxy]ethoxy]-N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]pyridin-2-amine (CID 167466322) is 5-[2-[3-(dimethylamino)phenoxy]ethoxy]-N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]pyridin-2-amine.

What is the SMILES notation for 5-[2-[3-(dimethylamino)phenoxy]ethoxy]-N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]pyridin-2-amine?

The canonical SMILES for 5-[2-[3-(dimethylamino)phenoxy]ethoxy]-N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]pyridin-2-amine is COc1cccc(CN(Cc2cccc(-n3ccnc3)c2)c2ccc(OCCOc3cccc(N(C)C)c3)cn2)c1.

What is the InChIKey of 5-[2-[3-(dimethylamino)phenoxy]ethoxy]-N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]pyridin-2-amine?

The InChIKey is BXGWOWMGWRTHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3/c1-36(2)28-9-6-12-31(21-28)40-17-18-41-32-13-14-33(35-22-32)38(24-27-8-5-11-30(20-27)39-3)23-26-7-4-10-29(19-26)37-16-15-34-25-37/h4-16,19-22,25H,17-18,23-24H2,1-3H3.

What are the key properties of 5-[2-[3-(dimethylamino)phenoxy]ethoxy]-N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]pyridin-2-amine?

5-[2-[3-(dimethylamino)phenoxy]ethoxy]-N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]pyridin-2-amine has a molecular weight of 549.68 g/mol, XLogP of 6.01, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-(dimethylamino)phenoxy]ethoxy]-N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 167466322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).