5-chloro-2-methoxy-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide

C22H27ClN4O3 — CID 53161586

About 5-chloro-2-methoxy-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide

5-chloro-2-methoxy-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide (PubChem CID 53161586) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-methoxy-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
• PubChem CID: 53161586
• Molecular Formula: C22H27ClN4O3
• Molecular Weight: 430.94 g/mol
• Exact Mass: 430.18
• IUPAC Name: 5-chloro-2-methoxy-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
• SMILES: COc1ccc(Cl)cc1C(=O)NC(C(=O)N1CCN(c2ccccn2)CC1)C(C)C
• InChI: InChI=1S/C22H27ClN4O3/c1-15(2)20(25-21(28)17-14-16(23)7-8-18(17)30-3)22(29)27-12-10-26(11-13-27)19-6-4-5-9-24-19/h4-9,14-15,20H,10-13H2,1-3H3,(H,25,28)
• InChIKey: UEQDGMWLLWXIGS-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.94
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide?

The IUPAC name of 5-chloro-2-methoxy-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide (CID 53161586) is 5-chloro-2-methoxy-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide.

What is the SMILES notation for 5-chloro-2-methoxy-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide?

The canonical SMILES for 5-chloro-2-methoxy-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide is COc1ccc(Cl)cc1C(=O)NC(C(=O)N1CCN(c2ccccn2)CC1)C(C)C.

What is the InChIKey of 5-chloro-2-methoxy-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide?

The InChIKey is UEQDGMWLLWXIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c1-15(2)20(25-21(28)17-14-16(23)7-8-18(17)30-3)22(29)27-12-10-26(11-13-27)19-6-4-5-9-24-19/h4-9,14-15,20H,10-13H2,1-3H3,(H,25,28).

What are the key properties of 5-chloro-2-methoxy-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide?

5-chloro-2-methoxy-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide has a molecular weight of 430.94 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-methoxy-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide is sourced from PubChem (CID 53161586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).