ethyl 2-[1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]-3-oxopiperazin-2-yl]acetate

C25H25Cl2N5O5 — CID 59655284

About ethyl 2-[1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]-3-oxopiperazin-2-yl]acetate

ethyl 2-[1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 59655284) has the molecular formula C25H25Cl2N5O5 and a molecular weight of 546.41 g/mol. Its IUPAC name is ethyl 2-[1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]-3-oxopiperazin-2-yl]acetate
• PubChem CID: 59655284
• Molecular Formula: C25H25Cl2N5O5
• Molecular Weight: 546.41 g/mol
• Exact Mass: 545.12
• IUPAC Name: ethyl 2-[1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]-3-oxopiperazin-2-yl]acetate
• SMILES: CCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(C(=O)NC(C)c2nc3ccc(Cl)cc3[nH]2)cc1Cl
• InChI: InChI=1S/C25H25Cl2N5O5/c1-3-37-21(33)12-20-24(35)28-8-9-32(20)25(36)16-6-4-14(10-17(16)27)23(34)29-13(2)22-30-18-7-5-15(26)11-19(18)31-22/h4-7,10-11,13,20H,3,8-9,12H2,1-2H3,(H,28,35)(H,29,34)(H,30,31)
• InChIKey: FKBPWDMMMXJTJJ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 133.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.41
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]-3-oxopiperazin-2-yl]acetate?

The IUPAC name of ethyl 2-[1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]-3-oxopiperazin-2-yl]acetate (CID 59655284) is ethyl 2-[1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]-3-oxopiperazin-2-yl]acetate.

What is the SMILES notation for ethyl 2-[1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]-3-oxopiperazin-2-yl]acetate?

The canonical SMILES for ethyl 2-[1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]-3-oxopiperazin-2-yl]acetate is CCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(C(=O)NC(C)c2nc3ccc(Cl)cc3[nH]2)cc1Cl.

What is the InChIKey of ethyl 2-[1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]-3-oxopiperazin-2-yl]acetate?

The InChIKey is FKBPWDMMMXJTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O5/c1-3-37-21(33)12-20-24(35)28-8-9-32(20)25(36)16-6-4-14(10-17(16)27)23(34)29-13(2)22-30-18-7-5-15(26)11-19(18)31-22/h4-7,10-11,13,20H,3,8-9,12H2,1-2H3,(H,28,35)(H,29,34)(H,30,31).

What are the key properties of ethyl 2-[1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]-3-oxopiperazin-2-yl]acetate?

ethyl 2-[1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 546.41 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 59655284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).