[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-carbamimidoyl-2-benzofuran-1-carboxylate

C20H25N3O5 — CID 57096527

IUPAC[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-carbamimidoyl-2-benzofuran-1-carboxylate
SMILES[H]/N=C(\N)c1ccc2c(C(=O)OC3CCN(CCC(=O)OCC)CC3)occ2c1
InChIInChI=1S/C20H25N3O5/c1-2-26-17(24)7-10-23-8-5-15(6-9-23)28-20(25)18-16-4-3-13(19(21)22)11-14(16)12-27-18/h3-4,11-12,15H,2,5-10H2,1H3,(H3,21,22)
InChIKeyRVVDRGKZSDMKLH-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.29
Rot. Bonds7

About [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-carbamimidoyl-2-benzofuran-1-carboxylate

[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-carbamimidoyl-2-benzofuran-1-carboxylate (PubChem CID 57096527) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-carbamimidoyl-2-benzofuran-1-carboxylate.

Molecular Properties

Compound Name[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-carbamimidoyl-2-benzofuran-1-carboxylate
PubChem CID57096527
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-carbamimidoyl-2-benzofuran-1-carboxylate
SMILES[H]/N=C(\N)c1ccc2c(C(=O)OC3CCN(CCC(=O)OCC)CC3)occ2c1
InChIInChI=1S/C20H25N3O5/c1-2-26-17(24)7-10-23-8-5-15(6-9-23)28-20(25)18-16-4-3-13(19(21)22)11-14(16)12-27-18/h3-4,11-12,15H,2,5-10H2,1H3,(H3,21,22)
InChIKeyRVVDRGKZSDMKLH-UHFFFAOYSA-N
XLogP2.29
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-carbamimidoyl-2-benzofuran-1-carboxylate?
The IUPAC name of [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-carbamimidoyl-2-benzofuran-1-carboxylate (CID 57096527) is [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-carbamimidoyl-2-benzofuran-1-carboxylate.
What is the SMILES notation for [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-carbamimidoyl-2-benzofuran-1-carboxylate?
The canonical SMILES for [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-carbamimidoyl-2-benzofuran-1-carboxylate is [H]/N=C(\N)c1ccc2c(C(=O)OC3CCN(CCC(=O)OCC)CC3)occ2c1.
What is the InChIKey of [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-carbamimidoyl-2-benzofuran-1-carboxylate?
The InChIKey is RVVDRGKZSDMKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-2-26-17(24)7-10-23-8-5-15(6-9-23)28-20(25)18-16-4-3-13(19(21)22)11-14(16)12-27-18/h3-4,11-12,15H,2,5-10H2,1H3,(H3,21,22).
What are the key properties of [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-carbamimidoyl-2-benzofuran-1-carboxylate?
[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-carbamimidoyl-2-benzofuran-1-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-carbamimidoyl-2-benzofuran-1-carboxylate is sourced from PubChem (CID 57096527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).