1-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]piperazin-1-yl]ethanone

C18H26N2O3 — CID 95348368

IUPAC1-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]piperazin-1-yl]ethanone
SMILESCCOc1cc2c(cc1CN1CCN(C(C)=O)CC1)O[C@@H](C)C2
InChIInChI=1S/C18H26N2O3/c1-4-22-17-10-15-9-13(2)23-18(15)11-16(17)12-19-5-7-20(8-6-19)14(3)21/h10-11,13H,4-9,12H2,1-3H3/t13-/m0/s1
InChIKeyPOPRBXZDALORDL-ZDUSSCGKSA-N
MW318.42 g/mol
LogP2.07
Rot. Bonds4

About 1-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 95348368) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]piperazin-1-yl]ethanone
PubChem CID95348368
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]piperazin-1-yl]ethanone
SMILESCCOc1cc2c(cc1CN1CCN(C(C)=O)CC1)O[C@@H](C)C2
InChIInChI=1S/C18H26N2O3/c1-4-22-17-10-15-9-13(2)23-18(15)11-16(17)12-19-5-7-20(8-6-19)14(3)21/h10-11,13H,4-9,12H2,1-3H3/t13-/m0/s1
InChIKeyPOPRBXZDALORDL-ZDUSSCGKSA-N
XLogP2.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 78827696
2-[1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]piperidin-4-yl]acetamide
CID 129370811
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-propan-2-ylpiperidin-4-amine
CID 126772238
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfonyl-1,4-diazepane
CID 78860974
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111382145
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]piperidin-3-ol
CID 110882083
1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 25444106
[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylazanium
CID 7129379
(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646726
(2R)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646725
1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyrazole-4-carboxamide
CID 97101165
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-pyridin-3-ylpiperidin-4-ol
CID 46967110

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]piperazin-1-yl]ethanone (CID 95348368) is 1-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]piperazin-1-yl]ethanone is CCOc1cc2c(cc1CN1CCN(C(C)=O)CC1)O[C@@H](C)C2.
What is the InChIKey of 1-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is POPRBXZDALORDL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-4-22-17-10-15-9-13(2)23-18(15)11-16(17)12-19-5-7-20(8-6-19)14(3)21/h10-11,13H,4-9,12H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 318.42 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 95348368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).