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

C28H32Cl2N4O4 — CID 44586108

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

2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (PubChem CID 44586108) has the molecular formula C28H32Cl2N4O4 and a molecular weight of 559.49 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
• PubChem CID: 44586108
• Molecular Formula: C28H32Cl2N4O4
• Molecular Weight: 559.49 g/mol
• Exact Mass: 558.18
• IUPAC Name: 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
• SMILES: CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C28H32Cl2N4O4/c1-19(2)37-26-8-4-3-7-25(26)34-14-12-33(13-15-34)18-20(35)17-32-27(36)22-6-5-11-31-28(22)38-21-9-10-23(29)24(30)16-21/h3-11,16,19-20,35H,12-15,17-18H2,1-2H3,(H,32,36)
• InChIKey: HKVMVRNGKHYRKU-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (CID 44586108) is 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.

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

The canonical SMILES for 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2ccc(Cl)c(Cl)c2)CC1.

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

The InChIKey is HKVMVRNGKHYRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N4O4/c1-19(2)37-26-8-4-3-7-25(26)34-14-12-33(13-15-34)18-20(35)17-32-27(36)22-6-5-11-31-28(22)38-21-9-10-23(29)24(30)16-21/h3-11,16,19-20,35H,12-15,17-18H2,1-2H3,(H,32,36).

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

2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide has a molecular weight of 559.49 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 44586108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).