N-[2-[1-[2-(1-benzofuran-3-yl)acetyl]piperidin-4-yl]-2-methylpropyl]-2-chloroacetamide

C21H27ClN2O3 — CID 167919805

IUPACN-[2-[1-[2-(1-benzofuran-3-yl)acetyl]piperidin-4-yl]-2-methylpropyl]-2-chloroacetamide
SMILESCC(C)(CNC(=O)CCl)C1CCN(C(=O)Cc2coc3ccccc23)CC1
InChIInChI=1S/C21H27ClN2O3/c1-21(2,14-23-19(25)12-22)16-7-9-24(10-8-16)20(26)11-15-13-27-18-6-4-3-5-17(15)18/h3-6,13,16H,7-12,14H2,1-2H3,(H,23,25)
InChIKeyVQYUKRPGPXEFSX-UHFFFAOYSA-N
MW390.91 g/mol
LogP3.60
Rot. Bonds6

About N-[2-[1-[2-(1-benzofuran-3-yl)acetyl]piperidin-4-yl]-2-methylpropyl]-2-chloroacetamide

N-[2-[1-[2-(1-benzofuran-3-yl)acetyl]piperidin-4-yl]-2-methylpropyl]-2-chloroacetamide (PubChem CID 167919805) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is N-[2-[1-[2-(1-benzofuran-3-yl)acetyl]piperidin-4-yl]-2-methylpropyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[2-[1-[2-(1-benzofuran-3-yl)acetyl]piperidin-4-yl]-2-methylpropyl]-2-chloroacetamide
PubChem CID167919805
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC NameN-[2-[1-[2-(1-benzofuran-3-yl)acetyl]piperidin-4-yl]-2-methylpropyl]-2-chloroacetamide
SMILESCC(C)(CNC(=O)CCl)C1CCN(C(=O)Cc2coc3ccccc23)CC1
InChIInChI=1S/C21H27ClN2O3/c1-21(2,14-23-19(25)12-22)16-7-9-24(10-8-16)20(26)11-15-13-27-18-6-4-3-5-17(15)18/h3-6,13,16H,7-12,14H2,1-2H3,(H,23,25)
InChIKeyVQYUKRPGPXEFSX-UHFFFAOYSA-N
XLogP3.60
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(1-benzofuran-3-yl)acetyl]piperazine-1-carboxylate
CID 110854089
2-chloro-N-[2-[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]-2-methylpropyl]acetamide
CID 167839021
2-chloro-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]acetamide
CID 115162294
4-[2-(1-benzofuran-3-yl)acetyl]piperazine-1-carbaldehyde
CID 110850236
2-(1-benzofuran-3-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 115276986
3-(1-benzofuran-3-ylmethylamino)-1-morpholin-4-ylpropan-1-one
CID 115750353
2-(1-benzofuran-3-ylmethylamino)-N-cyclopropylacetamide
CID 80700757
2-(1-benzofuran-3-yl)-N-cyclopentylacetamide
CID 110848759
2-(6-methyl-1-benzofuran-3-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 18872267
2-(1-benzofuran-3-yl)-N-[2-(diethylamino)ethyl]acetamide
CID 110463889
1-(4-aminopiperidin-1-yl)-2-(5-fluoro-1-benzofuran-3-yl)ethanone
CID 110488719
1-(4-benzylpiperidin-1-yl)-2-(5-chloro-1-benzofuran-3-yl)ethanone
CID 18860355

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[2-(1-benzofuran-3-yl)acetyl]piperidin-4-yl]-2-methylpropyl]-2-chloroacetamide?
The IUPAC name of N-[2-[1-[2-(1-benzofuran-3-yl)acetyl]piperidin-4-yl]-2-methylpropyl]-2-chloroacetamide (CID 167919805) is N-[2-[1-[2-(1-benzofuran-3-yl)acetyl]piperidin-4-yl]-2-methylpropyl]-2-chloroacetamide.
What is the SMILES notation for N-[2-[1-[2-(1-benzofuran-3-yl)acetyl]piperidin-4-yl]-2-methylpropyl]-2-chloroacetamide?
The canonical SMILES for N-[2-[1-[2-(1-benzofuran-3-yl)acetyl]piperidin-4-yl]-2-methylpropyl]-2-chloroacetamide is CC(C)(CNC(=O)CCl)C1CCN(C(=O)Cc2coc3ccccc23)CC1.
What is the InChIKey of N-[2-[1-[2-(1-benzofuran-3-yl)acetyl]piperidin-4-yl]-2-methylpropyl]-2-chloroacetamide?
The InChIKey is VQYUKRPGPXEFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c1-21(2,14-23-19(25)12-22)16-7-9-24(10-8-16)20(26)11-15-13-27-18-6-4-3-5-17(15)18/h3-6,13,16H,7-12,14H2,1-2H3,(H,23,25).
What are the key properties of N-[2-[1-[2-(1-benzofuran-3-yl)acetyl]piperidin-4-yl]-2-methylpropyl]-2-chloroacetamide?
N-[2-[1-[2-(1-benzofuran-3-yl)acetyl]piperidin-4-yl]-2-methylpropyl]-2-chloroacetamide has a molecular weight of 390.91 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[2-(1-benzofuran-3-yl)acetyl]piperidin-4-yl]-2-methylpropyl]-2-chloroacetamide is sourced from PubChem (CID 167919805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).