3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide

C29H30N8O4 — CID 22560501

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide

3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide (PubChem CID 22560501) has the molecular formula C29H30N8O4 and a molecular weight of 554.61 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide
• PubChem CID: 22560501
• Molecular Formula: C29H30N8O4
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.24
• IUPAC Name: 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide
• SMILES: O=C(CC1CN(C(=O)Nc2ccccc2)CCN1c1cc(-n2ccnc2)ncn1)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H30N8O4/c38-28(31-17-21-6-7-24-25(14-21)41-13-12-40-24)15-23-18-35(29(39)34-22-4-2-1-3-5-22)10-11-37(23)27-16-26(32-19-33-27)36-9-8-30-20-36/h1-9,14,16,19-20,23H,10-13,15,17-18H2,(H,31,38)(H,34,39)
• InChIKey: PYDJXXKEHABLEJ-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide?

The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide (CID 22560501) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide.

What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide?

The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide is O=C(CC1CN(C(=O)Nc2ccccc2)CCN1c1cc(-n2ccnc2)ncn1)NCc1ccc2c(c1)OCCO2.

What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide?

The InChIKey is PYDJXXKEHABLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O4/c38-28(31-17-21-6-7-24-25(14-21)41-13-12-40-24)15-23-18-35(29(39)34-22-4-2-1-3-5-22)10-11-37(23)27-16-26(32-19-33-27)36-9-8-30-20-36/h1-9,14,16,19-20,23H,10-13,15,17-18H2,(H,31,38)(H,34,39).

What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide?

3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide has a molecular weight of 554.61 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 22560501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).