1-[[6-[3-[3-(dimethylamino)propoxy]-4-ethylphenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid

C33H41N3O4 — CID 66721274

About 1-[[6-[3-[3-(dimethylamino)propoxy]-4-ethylphenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[6-[3-[3-(dimethylamino)propoxy]-4-ethylphenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 66721274) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is 1-[[6-[3-[3-(dimethylamino)propoxy]-4-ethylphenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[3-[3-(dimethylamino)propoxy]-4-ethylphenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 66721274
• Molecular Formula: C33H41N3O4
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.31
• IUPAC Name: 1-[[6-[3-[3-(dimethylamino)propoxy]-4-ethylphenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid
• SMILES: CCc1ccc(-c2nc(C(=O)NC3(C(=O)O)CCCCC3)ccc2-c2ccccc2C)cc1OCCCN(C)C
• InChI: InChI=1S/C33H41N3O4/c1-5-24-14-15-25(22-29(24)40-21-11-20-36(3)4)30-27(26-13-8-7-12-23(26)2)16-17-28(34-30)31(37)35-33(32(38)39)18-9-6-10-19-33/h7-8,12-17,22H,5-6,9-11,18-21H2,1-4H3,(H,35,37)(H,38,39)
• InChIKey: HDBWVJAJHPXHLH-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
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 1-[[6-[3-[3-(dimethylamino)propoxy]-4-ethylphenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[[6-[3-[3-(dimethylamino)propoxy]-4-ethylphenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 66721274) is 1-[[6-[3-[3-(dimethylamino)propoxy]-4-ethylphenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[[6-[3-[3-(dimethylamino)propoxy]-4-ethylphenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[[6-[3-[3-(dimethylamino)propoxy]-4-ethylphenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid is CCc1ccc(-c2nc(C(=O)NC3(C(=O)O)CCCCC3)ccc2-c2ccccc2C)cc1OCCCN(C)C.

What is the InChIKey of 1-[[6-[3-[3-(dimethylamino)propoxy]-4-ethylphenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is HDBWVJAJHPXHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-5-24-14-15-25(22-29(24)40-21-11-20-36(3)4)30-27(26-13-8-7-12-23(26)2)16-17-28(34-30)31(37)35-33(32(38)39)18-9-6-10-19-33/h7-8,12-17,22H,5-6,9-11,18-21H2,1-4H3,(H,35,37)(H,38,39).

What are the key properties of 1-[[6-[3-[3-(dimethylamino)propoxy]-4-ethylphenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

1-[[6-[3-[3-(dimethylamino)propoxy]-4-ethylphenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 543.71 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[3-[3-(dimethylamino)propoxy]-4-ethylphenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66721274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).