1-[2-[4-[N-butan-2-yl-C-[(3-ethyl-3,5,5-trimethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-6-chloro-1,3,5-triazin-2-yl]-2-butan-2-yliminoethyl]-3-ethyl-3,5,5-trimethylpiperazin-2-one

C33H56ClN9O2 — CID 54092605

About 1-[2-[4-[N-butan-2-yl-C-[(3-ethyl-3,5,5-trimethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-6-chloro-1,3,5-triazin-2-yl]-2-butan-2-yliminoethyl]-3-ethyl-3,5,5-trimethylpiperazin-2-one

1-[2-[4-[N-butan-2-yl-C-[(3-ethyl-3,5,5-trimethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-6-chloro-1,3,5-triazin-2-yl]-2-butan-2-yliminoethyl]-3-ethyl-3,5,5-trimethylpiperazin-2-one (PubChem CID 54092605) has the molecular formula C33H56ClN9O2 and a molecular weight of 646.33 g/mol. Its IUPAC name is 1-[2-[4-[N-butan-2-yl-C-[(3-ethyl-3,5,5-trimethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-6-chloro-1,3,5-triazin-2-yl]-2-butan-2-yliminoethyl]-3-ethyl-3,5,5-trimethylpiperazin-2-one.

Molecular Properties

• Compound Name: 1-[2-[4-[N-butan-2-yl-C-[(3-ethyl-3,5,5-trimethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-6-chloro-1,3,5-triazin-2-yl]-2-butan-2-yliminoethyl]-3-ethyl-3,5,5-trimethylpiperazin-2-one
• PubChem CID: 54092605
• Molecular Formula: C33H56ClN9O2
• Molecular Weight: 646.33 g/mol
• Exact Mass: 645.42
• IUPAC Name: 1-[2-[4-[N-butan-2-yl-C-[(3-ethyl-3,5,5-trimethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-6-chloro-1,3,5-triazin-2-yl]-2-butan-2-yliminoethyl]-3-ethyl-3,5,5-trimethylpiperazin-2-one
• SMILES: CCC(C)/N=C(/CN1CC(C)(C)NC(C)(CC)C1=O)c1nc(Cl)nc(/C(CN2CC(C)(C)NC(C)(CC)C2=O)=N/C(C)CC)n1
• InChI: InChI=1S/C33H56ClN9O2/c1-13-21(5)35-23(17-42-19-30(7,8)40-32(11,15-3)27(42)44)25-37-26(39-29(34)38-25)24(36-22(6)14-2)18-43-20-31(9,10)41-33(12,16-4)28(43)45/h21-22,40-41H,13-20H2,1-12H3/b35-23-,36-24+
• InChIKey: MUWWRWKOKMKMOF-BPKJJUIGSA-N
• XLogP: 4.46
• TPSA: 128.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.33
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[N-butan-2-yl-C-[(3-ethyl-3,5,5-trimethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-6-chloro-1,3,5-triazin-2-yl]-2-butan-2-yliminoethyl]-3-ethyl-3,5,5-trimethylpiperazin-2-one?

The IUPAC name of 1-[2-[4-[N-butan-2-yl-C-[(3-ethyl-3,5,5-trimethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-6-chloro-1,3,5-triazin-2-yl]-2-butan-2-yliminoethyl]-3-ethyl-3,5,5-trimethylpiperazin-2-one (CID 54092605) is 1-[2-[4-[N-butan-2-yl-C-[(3-ethyl-3,5,5-trimethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-6-chloro-1,3,5-triazin-2-yl]-2-butan-2-yliminoethyl]-3-ethyl-3,5,5-trimethylpiperazin-2-one.

What is the SMILES notation for 1-[2-[4-[N-butan-2-yl-C-[(3-ethyl-3,5,5-trimethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-6-chloro-1,3,5-triazin-2-yl]-2-butan-2-yliminoethyl]-3-ethyl-3,5,5-trimethylpiperazin-2-one?

The canonical SMILES for 1-[2-[4-[N-butan-2-yl-C-[(3-ethyl-3,5,5-trimethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-6-chloro-1,3,5-triazin-2-yl]-2-butan-2-yliminoethyl]-3-ethyl-3,5,5-trimethylpiperazin-2-one is CCC(C)/N=C(/CN1CC(C)(C)NC(C)(CC)C1=O)c1nc(Cl)nc(/C(CN2CC(C)(C)NC(C)(CC)C2=O)=N/C(C)CC)n1.

What is the InChIKey of 1-[2-[4-[N-butan-2-yl-C-[(3-ethyl-3,5,5-trimethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-6-chloro-1,3,5-triazin-2-yl]-2-butan-2-yliminoethyl]-3-ethyl-3,5,5-trimethylpiperazin-2-one?

The InChIKey is MUWWRWKOKMKMOF-BPKJJUIGSA-N. The full InChI is InChI=1S/C33H56ClN9O2/c1-13-21(5)35-23(17-42-19-30(7,8)40-32(11,15-3)27(42)44)25-37-26(39-29(34)38-25)24(36-22(6)14-2)18-43-20-31(9,10)41-33(12,16-4)28(43)45/h21-22,40-41H,13-20H2,1-12H3/b35-23-,36-24+.

What are the key properties of 1-[2-[4-[N-butan-2-yl-C-[(3-ethyl-3,5,5-trimethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-6-chloro-1,3,5-triazin-2-yl]-2-butan-2-yliminoethyl]-3-ethyl-3,5,5-trimethylpiperazin-2-one?

1-[2-[4-[N-butan-2-yl-C-[(3-ethyl-3,5,5-trimethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-6-chloro-1,3,5-triazin-2-yl]-2-butan-2-yliminoethyl]-3-ethyl-3,5,5-trimethylpiperazin-2-one has a molecular weight of 646.33 g/mol, XLogP of 4.46, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[N-butan-2-yl-C-[(3-ethyl-3,5,5-trimethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-6-chloro-1,3,5-triazin-2-yl]-2-butan-2-yliminoethyl]-3-ethyl-3,5,5-trimethylpiperazin-2-one is sourced from PubChem (CID 54092605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).