Ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane

C₂₄H₄₉N₃O₄ — CID 158101367

About Ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane

Ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane (PubChem CID 158101367) has the molecular formula C₂₄H₄₉N₃O₄ and a molecular weight of 443.67 g/mol. Its IUPAC name is ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane.

Molecular Properties

• Compound Name: Ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane
• PubChem CID: 158101367
• Molecular Formula: C₂₄H₄₉N₃O₄
• Molecular Weight: 443.67 g/mol
• Exact Mass: 443.37
• IUPAC Name: ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane
• SMILES: CC(C)C.CCC.CCOC(=O)/C(C)=C/CN(C)C(=O)CNC=O.CN1CCCCC1
• InChI: InChI=1S/C11H18N2O4.C6H13N.C4H10.C3H8/c1-4-17-11(16)9(2)5-6-13(3)10(15)7-12-8-14;1-7-5-3-2-4-6-7;1-4(2)3;1-3-2/h5,8H,4,6-7H2,1-3H3,(H,12,14);2-6H2,1H3;4H,1-3H3;3H2,1-2H3/b9-5+
• InChIKey: FPHKKTCVLUPHJF-GONNCMOWSA-N
• XLogP: 3.88
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.67
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane?

The IUPAC name of Ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane (CID 158101367) is ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane.

What is the SMILES notation for Ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane?

The canonical SMILES for Ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane is CC(C)C.CCC.CCOC(=O)/C(C)=C/CN(C)C(=O)CNC=O.CN1CCCCC1.

What is the InChIKey of Ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane?

The InChIKey is FPHKKTCVLUPHJF-GONNCMOWSA-N. The full InChI is InChI=1S/C11H18N2O4.C6H13N.C4H10.C3H8/c1-4-17-11(16)9(2)5-6-13(3)10(15)7-12-8-14;1-7-5-3-2-4-6-7;1-4(2)3;1-3-2/h5,8H,4,6-7H2,1-3H3,(H,12,14);2-6H2,1H3;4H,1-3H3;3H2,1-2H3/b9-5+;;;.

What are the key properties of Ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane?

Ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane has a molecular weight of 443.67 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane is sourced from PubChem (CID 158101367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158101367 — identifiers, structure, computed properties (public domain)

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