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

C29H38N8O4 — CID 22487904

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

3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide (PubChem CID 22487904) has the molecular formula C29H38N8O4 and a molecular weight of 562.68 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide
• PubChem CID: 22487904
• Molecular Formula: C29H38N8O4
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.30
• IUPAC Name: 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide
• SMILES: CCCNC(=O)N1CCN(c2cc(C(C)C)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C29H38N8O4/c1-4-7-31-29(39)35-10-11-37(26-16-23(20(2)3)33-28(34-26)36-9-8-30-19-36)22(18-35)15-27(38)32-17-21-5-6-24-25(14-21)41-13-12-40-24/h5-6,8-9,14,16,19-20,22H,4,7,10-13,15,17-18H2,1-3H3,(H,31,39)(H,32,38)
• InChIKey: SEWLZJZQIGYRQQ-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	2.87
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-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide?

The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide (CID 22487904) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide.

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

The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide is CCCNC(=O)N1CCN(c2cc(C(C)C)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCCO3)C1.

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

The InChIKey is SEWLZJZQIGYRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O4/c1-4-7-31-29(39)35-10-11-37(26-16-23(20(2)3)33-28(34-26)36-9-8-30-19-36)22(18-35)15-27(38)32-17-21-5-6-24-25(14-21)41-13-12-40-24/h5-6,8-9,14,16,19-20,22H,4,7,10-13,15,17-18H2,1-3H3,(H,31,39)(H,32,38).

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

3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide has a molecular weight of 562.68 g/mol, XLogP of 2.87, 9 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-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide is sourced from PubChem (CID 22487904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).