[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propanoate

C28H39N5O4 — CID 89394514

About [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propanoate

[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 89394514) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

• Compound Name: [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propanoate
• PubChem CID: 89394514
• Molecular Formula: C28H39N5O4
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.30
• IUPAC Name: [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propanoate
• SMILES: [H]/N=C(\N)c1cccc(N(C)[C@H](COC(C)(C)C)C(=O)Oc2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1
• InChI: InChI=1S/C28H39N5O4/c1-19(29)33-15-13-24(14-16-33)36-22-9-11-23(12-10-22)37-27(34)25(18-35-28(2,3)4)32(5)21-8-6-7-20(17-21)26(30)31/h6-12,17,24-25,29H,13-16,18H2,1-5H3,(H3,30,31)/b29-19+/t25-/m1/s1
• InChIKey: ZPGKLCJTGCGLRF-LBYSXPAKSA-N
• XLogP: 4.04
• TPSA: 124.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propanoate?

The IUPAC name of [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 89394514) is [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propanoate.

What is the SMILES notation for [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propanoate?

The canonical SMILES for [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propanoate is [H]/N=C(\N)c1cccc(N(C)[C@H](COC(C)(C)C)C(=O)Oc2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1.

What is the InChIKey of [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propanoate?

The InChIKey is ZPGKLCJTGCGLRF-LBYSXPAKSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-19(29)33-15-13-24(14-16-33)36-22-9-11-23(12-10-22)37-27(34)25(18-35-28(2,3)4)32(5)21-8-6-7-20(17-21)26(30)31/h6-12,17,24-25,29H,13-16,18H2,1-5H3,(H3,30,31)/b29-19+/t25-/m1/s1.

What are the key properties of [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propanoate?

[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 509.65 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 89394514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).