2-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl-piperidin-4-ylamino]-N,N-dimethylacetamide

C28H36ClN3O3 — CID 69171438

IUPAC2-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl-piperidin-4-ylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(CCCCCOc1ccc2c(-c3ccc(Cl)cc3)coc2c1)C1CCNCC1
InChIInChI=1S/C28H36ClN3O3/c1-31(2)28(33)19-32(23-12-14-30-15-13-23)16-4-3-5-17-34-24-10-11-25-26(20-35-27(25)18-24)21-6-8-22(29)9-7-21/h6-11,18,20,23,30H,3-5,12-17,19H2,1-2H3
InChIKeyZVYYVWSEXZXBQM-UHFFFAOYSA-N
MW498.07 g/mol
LogP5.44
Rot. Bonds11

About 2-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl-piperidin-4-ylamino]-N,N-dimethylacetamide

2-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl-piperidin-4-ylamino]-N,N-dimethylacetamide (PubChem CID 69171438) has the molecular formula C28H36ClN3O3 and a molecular weight of 498.07 g/mol. Its IUPAC name is 2-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl-piperidin-4-ylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl-piperidin-4-ylamino]-N,N-dimethylacetamide
PubChem CID69171438
Molecular FormulaC28H36ClN3O3
Molecular Weight498.07 g/mol
Exact Mass497.24
IUPAC Name2-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl-piperidin-4-ylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(CCCCCOc1ccc2c(-c3ccc(Cl)cc3)coc2c1)C1CCNCC1
InChIInChI=1S/C28H36ClN3O3/c1-31(2)28(33)19-32(23-12-14-30-15-13-23)16-4-3-5-17-34-24-10-11-25-26(20-35-27(25)18-24)21-6-8-22(29)9-7-21/h6-11,18,20,23,30H,3-5,12-17,19H2,1-2H3
InChIKeyZVYYVWSEXZXBQM-UHFFFAOYSA-N
XLogP5.44
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.07
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl-piperidin-4-ylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl-piperidin-4-ylamino]-N,N-dimethylacetamide (CID 69171438) is 2-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl-piperidin-4-ylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl-piperidin-4-ylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl-piperidin-4-ylamino]-N,N-dimethylacetamide is CN(C)C(=O)CN(CCCCCOc1ccc2c(-c3ccc(Cl)cc3)coc2c1)C1CCNCC1.
What is the InChIKey of 2-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl-piperidin-4-ylamino]-N,N-dimethylacetamide?
The InChIKey is ZVYYVWSEXZXBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O3/c1-31(2)28(33)19-32(23-12-14-30-15-13-23)16-4-3-5-17-34-24-10-11-25-26(20-35-27(25)18-24)21-6-8-22(29)9-7-21/h6-11,18,20,23,30H,3-5,12-17,19H2,1-2H3.
What are the key properties of 2-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl-piperidin-4-ylamino]-N,N-dimethylacetamide?
2-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl-piperidin-4-ylamino]-N,N-dimethylacetamide has a molecular weight of 498.07 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl-piperidin-4-ylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 69171438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).