3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid

C18H21N3O5 — CID 100992789

IUPAC3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid
SMILES[H]/N=C(\N)c1ccc2oc(C(=O)N3CCC(OCCC(=O)O)CC3)cc2c1
InChIInChI=1S/C18H21N3O5/c19-17(20)11-1-2-14-12(9-11)10-15(26-14)18(24)21-6-3-13(4-7-21)25-8-5-16(22)23/h1-2,9-10,13H,3-8H2,(H3,19,20)(H,22,23)
InChIKeyNRXPSPJQGUGCSJ-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.81
Rot. Bonds6

About 3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid

3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid (PubChem CID 100992789) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid
PubChem CID100992789
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid
SMILES[H]/N=C(\N)c1ccc2oc(C(=O)N3CCC(OCCC(=O)O)CC3)cc2c1
InChIInChI=1S/C18H21N3O5/c19-17(20)11-1-2-14-12(9-11)10-15(26-14)18(24)21-6-3-13(4-7-21)25-8-5-16(22)23/h1-2,9-10,13H,3-8H2,(H3,19,20)(H,22,23)
InChIKeyNRXPSPJQGUGCSJ-UHFFFAOYSA-N
XLogP1.81
TPSA129.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid (CID 100992789) is 3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid is [H]/N=C(\N)c1ccc2oc(C(=O)N3CCC(OCCC(=O)O)CC3)cc2c1.
What is the InChIKey of 3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is NRXPSPJQGUGCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c19-17(20)11-1-2-14-12(9-11)10-15(26-14)18(24)21-6-3-13(4-7-21)25-8-5-16(22)23/h1-2,9-10,13H,3-8H2,(H3,19,20)(H,22,23).
What are the key properties of 3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid?
3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 359.38 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 100992789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).