4-(2-methylpropyl)-N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]benzamide

C28H36N6O4 — CID 176590118

About 4-(2-methylpropyl)-N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]benzamide

4-(2-methylpropyl)-N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]benzamide (PubChem CID 176590118) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-(2-methylpropyl)-N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-(2-methylpropyl)-N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]benzamide
• PubChem CID: 176590118
• Molecular Formula: C28H36N6O4
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.28
• IUPAC Name: 4-(2-methylpropyl)-N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]benzamide
• SMILES: Cc1nnc(-c2ccc(CNC(=O)CCOCCOCCNC(=O)c3ccc(CC(C)C)cc3)cc2)nn1
• InChI: InChI=1S/C28H36N6O4/c1-20(2)18-22-4-10-25(11-5-22)28(36)29-13-15-38-17-16-37-14-12-26(35)30-19-23-6-8-24(9-7-23)27-33-31-21(3)32-34-27/h4-11,20H,12-19H2,1-3H3,(H,29,36)(H,30,35)
• InChIKey: YOIDOHQEQMATBH-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]benzamide?

The IUPAC name of 4-(2-methylpropyl)-N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]benzamide (CID 176590118) is 4-(2-methylpropyl)-N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]benzamide.

What is the SMILES notation for 4-(2-methylpropyl)-N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]benzamide?

The canonical SMILES for 4-(2-methylpropyl)-N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]benzamide is Cc1nnc(-c2ccc(CNC(=O)CCOCCOCCNC(=O)c3ccc(CC(C)C)cc3)cc2)nn1.

What is the InChIKey of 4-(2-methylpropyl)-N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]benzamide?

The InChIKey is YOIDOHQEQMATBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-20(2)18-22-4-10-25(11-5-22)28(36)29-13-15-38-17-16-37-14-12-26(35)30-19-23-6-8-24(9-7-23)27-33-31-21(3)32-34-27/h4-11,20H,12-19H2,1-3H3,(H,29,36)(H,30,35).

What are the key properties of 4-(2-methylpropyl)-N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]benzamide?

4-(2-methylpropyl)-N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]benzamide has a molecular weight of 520.63 g/mol, XLogP of 2.91, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methylpropyl)-N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 176590118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).