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

C22H32N6O5 — CID 138393879

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

tert-butyl N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate (PubChem CID 138393879) has the molecular formula C22H32N6O5 and a molecular weight of 460.54 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate
• PubChem CID: 138393879
• Molecular Formula: C22H32N6O5
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.24
• IUPAC Name: tert-butyl N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate
• SMILES: Cc1nnc(-c2ccc(CNC(=O)CCOCCOCCNC(=O)OC(C)(C)C)cc2)nn1
• InChI: InChI=1S/C22H32N6O5/c1-16-25-27-20(28-26-16)18-7-5-17(6-8-18)15-24-19(29)9-11-31-13-14-32-12-10-23-21(30)33-22(2,3)4/h5-8H,9-15H2,1-4H3,(H,23,30)(H,24,29)
• InChIKey: DRGPSJDPYNZCPO-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 137.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate (CID 138393879) is tert-butyl N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate.

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

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

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

The InChIKey is DRGPSJDPYNZCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O5/c1-16-25-27-20(28-26-16)18-7-5-17(6-8-18)15-24-19(29)9-11-31-13-14-32-12-10-23-21(30)33-22(2,3)4/h5-8H,9-15H2,1-4H3,(H,23,30)(H,24,29).

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

tert-butyl N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate has a molecular weight of 460.54 g/mol, XLogP of 1.81, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 138393879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).