2-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

C29H36N8O4 — CID 22488400

About 2-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

2-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 22488400) has the molecular formula C29H36N8O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
• PubChem CID: 22488400
• Molecular Formula: C29H36N8O4
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.29
• IUPAC Name: 2-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
• SMILES: O=C(CC1CN(c2ccnc(-n3ccnc3)n2)CCN1C(=O)NC1CCCCC1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H36N8O4/c38-27(31-10-8-21-6-7-24-25(16-21)41-20-40-24)17-23-18-35(26-9-11-32-28(34-26)36-13-12-30-19-36)14-15-37(23)29(39)33-22-4-2-1-3-5-22/h6-7,9,11-13,16,19,22-23H,1-5,8,10,14-15,17-18,20H2,(H,31,38)(H,33,39)
• InChIKey: OCUWZZHTGVNCJU-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?

The IUPAC name of 2-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (CID 22488400) is 2-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.

What is the SMILES notation for 2-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?

The canonical SMILES for 2-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is O=C(CC1CN(c2ccnc(-n3ccnc3)n2)CCN1C(=O)NC1CCCCC1)NCCc1ccc2c(c1)OCO2.

What is the InChIKey of 2-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?

The InChIKey is OCUWZZHTGVNCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O4/c38-27(31-10-8-21-6-7-24-25(16-21)41-20-40-24)17-23-18-35(26-9-11-32-28(34-26)36-13-12-30-19-36)14-15-37(23)29(39)33-22-4-2-1-3-5-22/h6-7,9,11-13,16,19,22-23H,1-5,8,10,14-15,17-18,20H2,(H,31,38)(H,33,39).

What are the key properties of 2-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?

2-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 22488400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).