N-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]-3-(2-hydroxyphenyl)prop-2-ynamide

C24H23N3O5 — CID 167288448

About N-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]-3-(2-hydroxyphenyl)prop-2-ynamide

N-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]-3-(2-hydroxyphenyl)prop-2-ynamide (PubChem CID 167288448) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is N-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]-3-(2-hydroxyphenyl)prop-2-ynamide.

Molecular Properties

• Compound Name: N-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]-3-(2-hydroxyphenyl)prop-2-ynamide
• PubChem CID: 167288448
• Molecular Formula: C24H23N3O5
• Molecular Weight: 433.46 g/mol
• Exact Mass: 433.16
• IUPAC Name: N-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]-3-(2-hydroxyphenyl)prop-2-ynamide
• SMILES: CN(Cc1cc(CNC(=O)C#Cc2ccccc2O)ccc1C=O)C1CCC(=O)NC1=O
• InChI: InChI=1S/C24H23N3O5/c1-27(20-9-11-23(31)26-24(20)32)14-19-12-16(6-7-18(19)15-28)13-25-22(30)10-8-17-4-2-3-5-21(17)29/h2-7,12,15,20,29H,9,11,13-14H2,1H3,(H,25,30)(H,26,31,32)
• InChIKey: JXSBLHBIXJLBJM-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.46
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]-3-(2-hydroxyphenyl)prop-2-ynamide?

The IUPAC name of N-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]-3-(2-hydroxyphenyl)prop-2-ynamide (CID 167288448) is N-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]-3-(2-hydroxyphenyl)prop-2-ynamide.

What is the SMILES notation for N-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]-3-(2-hydroxyphenyl)prop-2-ynamide?

The canonical SMILES for N-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]-3-(2-hydroxyphenyl)prop-2-ynamide is CN(Cc1cc(CNC(=O)C#Cc2ccccc2O)ccc1C=O)C1CCC(=O)NC1=O.

What is the InChIKey of N-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]-3-(2-hydroxyphenyl)prop-2-ynamide?

The InChIKey is JXSBLHBIXJLBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-27(20-9-11-23(31)26-24(20)32)14-19-12-16(6-7-18(19)15-28)13-25-22(30)10-8-17-4-2-3-5-21(17)29/h2-7,12,15,20,29H,9,11,13-14H2,1H3,(H,25,30)(H,26,31,32).

What are the key properties of N-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]-3-(2-hydroxyphenyl)prop-2-ynamide?

N-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]-3-(2-hydroxyphenyl)prop-2-ynamide has a molecular weight of 433.46 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]-3-(2-hydroxyphenyl)prop-2-ynamide is sourced from PubChem (CID 167288448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).