2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-ethylacetamide

C27H34ClN3O3 — CID 25065860

IUPAC2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(CCCCCOc2ccc3c(-c4ccc(Cl)cc4)coc3c2)CC1
InChIInChI=1S/C27H34ClN3O3/c1-2-29-27(32)19-31-15-13-30(14-16-31)12-4-3-5-17-33-23-10-11-24-25(20-34-26(24)18-23)21-6-8-22(28)9-7-21/h6-11,18,20H,2-5,12-17,19H2,1H3,(H,29,32)
InChIKeyKRGRERRWASUQPB-UHFFFAOYSA-N
MW484.04 g/mol
LogP5.06
Rot. Bonds11

About 2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-ethylacetamide

2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-ethylacetamide (PubChem CID 25065860) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is 2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-ethylacetamide
PubChem CID25065860
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Name2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(CCCCCOc2ccc3c(-c4ccc(Cl)cc4)coc3c2)CC1
InChIInChI=1S/C27H34ClN3O3/c1-2-29-27(32)19-31-15-13-30(14-16-31)12-4-3-5-17-33-23-10-11-24-25(20-34-26(24)18-23)21-6-8-22(28)9-7-21/h6-11,18,20H,2-5,12-17,19H2,1H3,(H,29,32)
InChIKeyKRGRERRWASUQPB-UHFFFAOYSA-N
XLogP5.06
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.04
LogP ≤ 55.06
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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Related Compounds

2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 25065250
2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]acetic acid
CID 69170887
2-[4-[5-[(3-phenyl-1-benzofuran-6-yl)oxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 25064629
2-[2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]ethyl]guanidine
CID 69170073
2-[4-[5-[[3-(4-cyanophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 25064630
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-ethylacetamide
CID 30988005
N-propan-2-yl-2-[4-[5-[(3-thiophen-2-yl-1-benzofuran-6-yl)oxy]pentyl]piperazin-1-yl]acetamide
CID 25064207
7-[5-(4-ethylpiperidin-1-yl)pentoxy]-3-(4-hydroxyphenyl)chromen-4-one
CID 56640468
7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one
CID 10971851
2-[4-[5-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]pentyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 25066896
3-(4-hydroxyphenyl)-7-(6-morpholin-4-ylhexoxy)chromen-4-one
CID 56640470
2-[4-[5-[1-acetyl-3-(4-chlorophenyl)indol-6-yl]oxypentyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 69190292

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-ethylacetamide (CID 25065860) is 2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-ethylacetamide is CCNC(=O)CN1CCN(CCCCCOc2ccc3c(-c4ccc(Cl)cc4)coc3c2)CC1.
What is the InChIKey of 2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-ethylacetamide?
The InChIKey is KRGRERRWASUQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-2-29-27(32)19-31-15-13-30(14-16-31)12-4-3-5-17-33-23-10-11-24-25(20-34-26(24)18-23)21-6-8-22(28)9-7-21/h6-11,18,20H,2-5,12-17,19H2,1H3,(H,29,32).
What are the key properties of 2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-ethylacetamide?
2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-ethylacetamide has a molecular weight of 484.04 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-ethylacetamide is sourced from PubChem (CID 25065860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).