N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide

C27H35N3O9 — CID 142665107

About N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (PubChem CID 142665107) has the molecular formula C27H35N3O9 and a molecular weight of 545.59 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
• PubChem CID: 142665107
• Molecular Formula: C27H35N3O9
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.24
• IUPAC Name: N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
• SMILES: COc1ccccc1N1CCN(C(=O)CNC(=O)Cc2ccccc2OC2OC(CO)C(O)C(O)C2O)CC1
• InChI: InChI=1S/C27H35N3O9/c1-37-20-9-5-3-7-18(20)29-10-12-30(13-11-29)23(33)15-28-22(32)14-17-6-2-4-8-19(17)38-27-26(36)25(35)24(34)21(16-31)39-27/h2-9,21,24-27,31,34-36H,10-16H2,1H3,(H,28,32)
• InChIKey: SYQFPWDWTGVQHX-UHFFFAOYSA-N
• XLogP: -1.12
• TPSA: 161.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?

The IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (CID 142665107) is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.

What is the SMILES notation for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?

The canonical SMILES for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide is COc1ccccc1N1CCN(C(=O)CNC(=O)Cc2ccccc2OC2OC(CO)C(O)C(O)C2O)CC1.

What is the InChIKey of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?

The InChIKey is SYQFPWDWTGVQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O9/c1-37-20-9-5-3-7-18(20)29-10-12-30(13-11-29)23(33)15-28-22(32)14-17-6-2-4-8-19(17)38-27-26(36)25(35)24(34)21(16-31)39-27/h2-9,21,24-27,31,34-36H,10-16H2,1H3,(H,28,32).

What are the key properties of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide has a molecular weight of 545.59 g/mol, XLogP of -1.12, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide is sourced from PubChem (CID 142665107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).