ethyl 4-[2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate

C23H34N4O5 — CID 25381314

About ethyl 4-[2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate (PubChem CID 25381314) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is ethyl 4-[2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate
• PubChem CID: 25381314
• Molecular Formula: C23H34N4O5
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.25
• IUPAC Name: ethyl 4-[2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(OC)c(C)c2C)CC1
• InChI: InChI=1S/C23H34N4O5/c1-5-32-23(30)26-12-10-25(11-13-26)21(28)14-19-22(29)24-8-9-27(19)15-18-6-7-20(31-4)17(3)16(18)2/h6-7,19H,5,8-15H2,1-4H3,(H,24,29)/t19-/m1/s1
• InChIKey: RHKKNUVUMYCTSD-LJQANCHMSA-N
• XLogP: 1.30
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate (CID 25381314) is ethyl 4-[2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(OC)c(C)c2C)CC1.

What is the InChIKey of ethyl 4-[2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate?

The InChIKey is RHKKNUVUMYCTSD-LJQANCHMSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-5-32-23(30)26-12-10-25(11-13-26)21(28)14-19-22(29)24-8-9-27(19)15-18-6-7-20(31-4)17(3)16(18)2/h6-7,19H,5,8-15H2,1-4H3,(H,24,29)/t19-/m1/s1.

What are the key properties of ethyl 4-[2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate?

ethyl 4-[2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 25381314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).