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

C28H26Cl2N8O4 — CID 22488434

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

3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 22488434) has the molecular formula C28H26Cl2N8O4 and a molecular weight of 609.47 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
• PubChem CID: 22488434
• Molecular Formula: C28H26Cl2N8O4
• Molecular Weight: 609.47 g/mol
• Exact Mass: 608.15
• IUPAC Name: 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
• SMILES: O=C(CC1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H26Cl2N8O4/c29-21-3-2-19(12-22(21)30)34-28(40)36-9-10-38(25-5-6-32-27(35-25)37-8-7-31-16-37)20(15-36)13-26(39)33-14-18-1-4-23-24(11-18)42-17-41-23/h1-8,11-12,16,20H,9-10,13-15,17H2,(H,33,39)(H,34,40)
• InChIKey: BTNUGASVQFAUKS-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.47
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (CID 22488434) is 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.

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

The canonical SMILES for 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is O=C(CC1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2.

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

The InChIKey is BTNUGASVQFAUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N8O4/c29-21-3-2-19(12-22(21)30)34-28(40)36-9-10-38(25-5-6-32-27(35-25)37-8-7-31-16-37)20(15-36)13-26(39)33-14-18-1-4-23-24(11-18)42-17-41-23/h1-8,11-12,16,20H,9-10,13-15,17H2,(H,33,39)(H,34,40).

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

3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 609.47 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 22488434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).