N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide

C31H34ClN7O4 — CID 22488171

About N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide

N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide (PubChem CID 22488171) has the molecular formula C31H34ClN7O4 and a molecular weight of 604.11 g/mol. Its IUPAC name is N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
• PubChem CID: 22488171
• Molecular Formula: C31H34ClN7O4
• Molecular Weight: 604.11 g/mol
• Exact Mass: 603.24
• IUPAC Name: N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
• SMILES: COc1ccc(C(C)NC(=O)CC2CN(Cc3ccc4c(c3)OCCO4)CCN2c2cc(-n3ccnc3)ncn2)cc1Cl
• InChI: InChI=1S/C31H34ClN7O4/c1-21(23-4-6-26(41-2)25(32)14-23)36-31(40)15-24-18-37(17-22-3-5-27-28(13-22)43-12-11-42-27)9-10-39(24)30-16-29(34-19-35-30)38-8-7-33-20-38/h3-8,13-14,16,19-21,24H,9-12,15,17-18H2,1-2H3,(H,36,40)
• InChIKey: CYGURLYERDAXHW-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.11
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide?

The IUPAC name of N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide (CID 22488171) is N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide.

What is the SMILES notation for N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide?

The canonical SMILES for N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide is COc1ccc(C(C)NC(=O)CC2CN(Cc3ccc4c(c3)OCCO4)CCN2c2cc(-n3ccnc3)ncn2)cc1Cl.

What is the InChIKey of N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide?

The InChIKey is CYGURLYERDAXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN7O4/c1-21(23-4-6-26(41-2)25(32)14-23)36-31(40)15-24-18-37(17-22-3-5-27-28(13-22)43-12-11-42-27)9-10-39(24)30-16-29(34-19-35-30)38-8-7-33-20-38/h3-8,13-14,16,19-21,24H,9-12,15,17-18H2,1-2H3,(H,36,40).

What are the key properties of N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide?

N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide has a molecular weight of 604.11 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22488171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).