(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

C17H22ClN3O2 — CID 120994462

IUPAC(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(C1Cc2cc(Cl)ccc2O1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C17H22ClN3O2/c18-13-1-2-15-12(9-13)10-16(23-15)17(22)21-6-3-14(11-21)20-7-4-19-5-8-20/h1-2,9,14,16,19H,3-8,10-11H2
InChIKeyYPIZMMQDGDVIRD-UHFFFAOYSA-N
MW335.84 g/mol
LogP1.15
Rot. Bonds2

About (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 120994462) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
PubChem CID120994462
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(C1Cc2cc(Cl)ccc2O1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C17H22ClN3O2/c18-13-1-2-15-12(9-13)10-16(23-15)17(22)21-6-3-14(11-21)20-7-4-19-5-8-20/h1-2,9,14,16,19H,3-8,10-11H2
InChIKeyYPIZMMQDGDVIRD-UHFFFAOYSA-N
XLogP1.15
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1-benzofuran-2-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996147
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-methylpiperazin-1-yl)methanone
CID 119580632
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 125134561
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224224
5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid;(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane;1-methylpiperazine
CID 159058059
azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone
CID 41061706
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-thiomorpholin-4-ylmethanone
CID 56813512
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95313053
N-[1-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48734265
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 125135536
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 125134281
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 94024497

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (CID 120994462) is (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is O=C(C1Cc2cc(Cl)ccc2O1)N1CCC(N2CCNCC2)C1.
What is the InChIKey of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is YPIZMMQDGDVIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c18-13-1-2-15-12(9-13)10-16(23-15)17(22)21-6-3-14(11-21)20-7-4-19-5-8-20/h1-2,9,14,16,19H,3-8,10-11H2.
What are the key properties of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 335.84 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 120994462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).