tert-butyl N-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methyl]-N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane

C23H37N7O4 — CID 176936608

About tert-butyl N-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methyl]-N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane

tert-butyl N-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methyl]-N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane (PubChem CID 176936608) has the molecular formula C23H37N7O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is tert-butyl N-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methyl]-N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methyl]-N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane
• PubChem CID: 176936608
• Molecular Formula: C23H37N7O4
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.29
• IUPAC Name: tert-butyl N-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methyl]-N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane
• SMILES: CC.Cc1cc(CN(C(=O)OC(C)(C)C)/C(N)=N\C(=O)OC(C)(C)C)cc(C2=NNC=NN2)c1
• InChI: InChI=1S/C21H31N7O4.C2H6/c1-13-8-14(10-15(9-13)16-26-23-12-24-27-16)11-28(19(30)32-21(5,6)7)17(22)25-18(29)31-20(2,3)4;1-2/h8-10,12H,11H2,1-7H3,(H,23,24)(H,26,27)(H2,22,25,29);1-2H3
• InChIKey: NTDBBEFFBFMWOD-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 143.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methyl]-N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane?

The IUPAC name of tert-butyl N-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methyl]-N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane (CID 176936608) is tert-butyl N-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methyl]-N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane.

What is the SMILES notation for tert-butyl N-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methyl]-N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane?

The canonical SMILES for tert-butyl N-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methyl]-N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane is CC.Cc1cc(CN(C(=O)OC(C)(C)C)/C(N)=N\C(=O)OC(C)(C)C)cc(C2=NNC=NN2)c1.

What is the InChIKey of tert-butyl N-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methyl]-N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane?

The InChIKey is NTDBBEFFBFMWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O4.C2H6/c1-13-8-14(10-15(9-13)16-26-23-12-24-27-16)11-28(19(30)32-21(5,6)7)17(22)25-18(29)31-20(2,3)4;1-2/h8-10,12H,11H2,1-7H3,(H,23,24)(H,26,27)(H2,22,25,29);1-2H3.

What are the key properties of tert-butyl N-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methyl]-N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane?

tert-butyl N-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methyl]-N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane has a molecular weight of 475.59 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methyl]-N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane is sourced from PubChem (CID 176936608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).