2-cyclohexyl-N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]acetamide

C21H35N7O2 — CID 109434753

About 2-cyclohexyl-N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]acetamide

2-cyclohexyl-N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]acetamide (PubChem CID 109434753) has the molecular formula C21H35N7O2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-cyclohexyl-N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]acetamide
• PubChem CID: 109434753
• Molecular Formula: C21H35N7O2
• Molecular Weight: 417.56 g/mol
• Exact Mass: 417.29
• IUPAC Name: 2-cyclohexyl-N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]acetamide
• SMILES: CCN/C(=N\CCNC(=O)CC1CCCCC1)N1CCN(c2cnn(C)c2)C(=O)C1
• InChI: InChI=1S/C21H35N7O2/c1-3-22-21(24-10-9-23-19(29)13-17-7-5-4-6-8-17)27-11-12-28(20(30)16-27)18-14-25-26(2)15-18/h14-15,17H,3-13,16H2,1-2H3,(H,22,24)(H,23,29)
• InChIKey: AHOXLMGMMZVQJD-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 94.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.56
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]acetamide?

The IUPAC name of 2-cyclohexyl-N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]acetamide (CID 109434753) is 2-cyclohexyl-N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]acetamide.

What is the SMILES notation for 2-cyclohexyl-N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]acetamide?

The canonical SMILES for 2-cyclohexyl-N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]acetamide is CCN/C(=N\CCNC(=O)CC1CCCCC1)N1CCN(c2cnn(C)c2)C(=O)C1.

What is the InChIKey of 2-cyclohexyl-N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]acetamide?

The InChIKey is AHOXLMGMMZVQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O2/c1-3-22-21(24-10-9-23-19(29)13-17-7-5-4-6-8-17)27-11-12-28(20(30)16-27)18-14-25-26(2)15-18/h14-15,17H,3-13,16H2,1-2H3,(H,22,24)(H,23,29).

What are the key properties of 2-cyclohexyl-N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]acetamide?

2-cyclohexyl-N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]acetamide has a molecular weight of 417.56 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]acetamide is sourced from PubChem (CID 109434753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).