2-(4-chlorophenoxy)-N-[3-[(4-methylphenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide

C28H31ClN4O4 — CID 75238024

About 2-(4-chlorophenoxy)-N-[3-[(4-methylphenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide

2-(4-chlorophenoxy)-N-[3-[(4-methylphenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 75238024) has the molecular formula C28H31ClN4O4 and a molecular weight of 523.03 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[3-[(4-methylphenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[3-[(4-methylphenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 75238024
• Molecular Formula: C28H31ClN4O4
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.20
• IUPAC Name: 2-(4-chlorophenoxy)-N-[3-[(4-methylphenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide
• SMILES: Cc1ccc(COCC(NC(=O)c2cccnc2Oc2ccc(Cl)cc2)C(=O)N2CCN(C)CC2)cc1
• InChI: InChI=1S/C28H31ClN4O4/c1-20-5-7-21(8-6-20)18-36-19-25(28(35)33-16-14-32(2)15-17-33)31-26(34)24-4-3-13-30-27(24)37-23-11-9-22(29)10-12-23/h3-13,25H,14-19H2,1-2H3,(H,31,34)
• InChIKey: XMENUNSMYDVWHQ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[3-[(4-methylphenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[3-[(4-methylphenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 75238024) is 2-(4-chlorophenoxy)-N-[3-[(4-methylphenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-[3-[(4-methylphenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-[3-[(4-methylphenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide is Cc1ccc(COCC(NC(=O)c2cccnc2Oc2ccc(Cl)cc2)C(=O)N2CCN(C)CC2)cc1.

What is the InChIKey of 2-(4-chlorophenoxy)-N-[3-[(4-methylphenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide?

The InChIKey is XMENUNSMYDVWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O4/c1-20-5-7-21(8-6-20)18-36-19-25(28(35)33-16-14-32(2)15-17-33)31-26(34)24-4-3-13-30-27(24)37-23-11-9-22(29)10-12-23/h3-13,25H,14-19H2,1-2H3,(H,31,34).

What are the key properties of 2-(4-chlorophenoxy)-N-[3-[(4-methylphenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide?

2-(4-chlorophenoxy)-N-[3-[(4-methylphenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 523.03 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[3-[(4-methylphenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 75238024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).