2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide

C30H40N6O3 — CID 44586119

About 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide

2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (PubChem CID 44586119) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
• PubChem CID: 44586119
• Molecular Formula: C30H40N6O3
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.32
• IUPAC Name: 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
• SMILES: CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2cccc(N(C)C)c2)CC1
• InChI: InChI=1S/C30H40N6O3/c1-22(2)39-28-13-6-5-12-27(28)36-17-15-35(16-18-36)21-25(37)20-32-30(38)26-11-8-14-31-29(26)33-23-9-7-10-24(19-23)34(3)4/h5-14,19,22,25,37H,15-18,20-21H2,1-4H3,(H,31,33)(H,32,38)
• InChIKey: VAHDIFWZSJOVTG-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 93.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?

The IUPAC name of 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (CID 44586119) is 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2cccc(N(C)C)c2)CC1.

What is the InChIKey of 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?

The InChIKey is VAHDIFWZSJOVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-22(2)39-28-13-6-5-12-27(28)36-17-15-35(16-18-36)21-25(37)20-32-30(38)26-11-8-14-31-29(26)33-23-9-7-10-24(19-23)34(3)4/h5-14,19,22,25,37H,15-18,20-21H2,1-4H3,(H,31,33)(H,32,38).

What are the key properties of 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?

2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide has a molecular weight of 532.69 g/mol, XLogP of 3.59, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 44586119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).