2-[1-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone

C20H26N2O3 — CID 164642439

IUPAC2-[1-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CC1CCN(C(=O)[C@@H]2COc3ccccc32)CC1)N1CCCC1
InChIInChI=1S/C20H26N2O3/c23-19(21-9-3-4-10-21)13-15-7-11-22(12-8-15)20(24)17-14-25-18-6-2-1-5-16(17)18/h1-2,5-6,15,17H,3-4,7-14H2/t17-/m1/s1
InChIKeyQYBBUOHBNSDFHF-QGZVFWFLSA-N
MW342.44 g/mol
LogP2.41
Rot. Bonds3

About 2-[1-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone

2-[1-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 164642439) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-[1-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
PubChem CID164642439
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name2-[1-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CC1CCN(C(=O)[C@@H]2COc3ccccc32)CC1)N1CCCC1
InChIInChI=1S/C20H26N2O3/c23-19(21-9-3-4-10-21)13-15-7-11-22(12-8-15)20(24)17-14-25-18-6-2-1-5-16(17)18/h1-2,5-6,15,17H,3-4,7-14H2/t17-/m1/s1
InChIKeyQYBBUOHBNSDFHF-QGZVFWFLSA-N
XLogP2.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[1-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

N,N-diethyl-9H-xanthene-9-carboxamide
CID 669620
N,N-bis(prop-2-enyl)-9H-xanthene-9-carboxamide
CID 670827
N,N-dipropyl-9H-xanthene-9-carboxamide
CID 742979
pyrrolidin-1-yl(9H-xanthen-9-yl)methanone
CID 718115
2-(2-Methoxy-phenyl)-N-methyl-N-(2-pyrrolidin-1-yl-ethyl)-acetamide
CID 401806
piperidin-1-yl(9H-xanthen-9-yl)methanone
CID 718134
US10166214, Example 173
CID 117709211
[4-(2,3-Dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(oxolan-3-yl)methanone
CID 56820446
[1-[2-(2,3-Dihydro-1-benzofuran-5-yl)ethyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 71989016
3-Hydroxy-1-[7-(4-phenoxybutyl)-2,7-diazaspiro[4.4]nonan-2-yl]-2-phenylpropan-1-one
CID 172437813
1-[2-Cyclobutyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-YL]-2-(2-methoxyphenyl)ethan-1-one
CID 91910571
1-(3,5-Dimethylpiperidin-1-YL)-2-(2-methoxyphenyl)ethan-1-one
CID 3661200

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[1-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone (CID 164642439) is 2-[1-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[1-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[1-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone is O=C(CC1CCN(C(=O)[C@@H]2COc3ccccc32)CC1)N1CCCC1.
What is the InChIKey of 2-[1-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is QYBBUOHBNSDFHF-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N2O3/c23-19(21-9-3-4-10-21)13-15-7-11-22(12-8-15)20(24)17-14-25-18-6-2-1-5-16(17)18/h1-2,5-6,15,17H,3-4,7-14H2/t17-/m1/s1.
What are the key properties of 2-[1-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
2-[1-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 342.44 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 164642439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).