Tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate

C₁₆H₂₄N₄O₆ — CID 148838118

About Tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate

Tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate (PubChem CID 148838118) has the molecular formula C₁₆H₂₄N₄O₆ and a molecular weight of 368.39 g/mol. Its IUPAC name is tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate
• PubChem CID: 148838118
• Molecular Formula: C₁₆H₂₄N₄O₆
• Molecular Weight: 368.39 g/mol
• Exact Mass: 368.17
• IUPAC Name: tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate
• SMILES: COc1cc(C(N)=O)cc([N+](=O)[O-])c1NCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N4O6/c1-16(2,3)26-15(22)19-7-5-6-18-13-11(20(23)24)8-10(14(17)21)9-12(13)25-4/h8-9,18H,5-7H2,1-4H3,(H2,17,21)(H,19,22)
• InChIKey: OUZNEGHUXCFOAM-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 145.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.39
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate?

The IUPAC name of Tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate (CID 148838118) is tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate.

What is the SMILES notation for Tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate?

The canonical SMILES for Tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate is COc1cc(C(N)=O)cc([N+](=O)[O-])c1NCCCNC(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate?

The InChIKey is OUZNEGHUXCFOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O6/c1-16(2,3)26-15(22)19-7-5-6-18-13-11(20(23)24)8-10(14(17)21)9-12(13)25-4/h8-9,18H,5-7H2,1-4H3,(H2,17,21)(H,19,22).

What are the key properties of Tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate?

Tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate has a molecular weight of 368.39 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate is sourced from PubChem (CID 148838118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 148838118 — identifiers, structure, computed properties (public domain)

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