1-[2-[(4-ethoxyphenyl)methyl]-1-benzofuran-3-yl]-2-pyrrolidin-1-ylethanone;hydrochloride

C23H26ClNO3 — CID 158957752

IUPAC1-[2-[(4-ethoxyphenyl)methyl]-1-benzofuran-3-yl]-2-pyrrolidin-1-ylethanone;hydrochloride
SMILESCCOc1ccc(Cc2oc3ccccc3c2C(=O)CN2CCCC2)cc1.Cl
InChIInChI=1S/C23H25NO3.ClH/c1-2-26-18-11-9-17(10-12-18)15-22-23(19-7-3-4-8-21(19)27-22)20(25)16-24-13-5-6-14-24;/h3-4,7-12H,2,5-6,13-16H2,1H3;1H
InChIKeyJMFMMQRQUBQXEN-UHFFFAOYSA-N
MW399.92 g/mol
LogP5.12
Rot. Bonds7

About 1-[2-[(4-ethoxyphenyl)methyl]-1-benzofuran-3-yl]-2-pyrrolidin-1-ylethanone;hydrochloride

1-[2-[(4-ethoxyphenyl)methyl]-1-benzofuran-3-yl]-2-pyrrolidin-1-ylethanone;hydrochloride (PubChem CID 158957752) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is 1-[2-[(4-ethoxyphenyl)methyl]-1-benzofuran-3-yl]-2-pyrrolidin-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-[(4-ethoxyphenyl)methyl]-1-benzofuran-3-yl]-2-pyrrolidin-1-ylethanone;hydrochloride
PubChem CID158957752
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Name1-[2-[(4-ethoxyphenyl)methyl]-1-benzofuran-3-yl]-2-pyrrolidin-1-ylethanone;hydrochloride
SMILESCCOc1ccc(Cc2oc3ccccc3c2C(=O)CN2CCCC2)cc1.Cl
InChIInChI=1S/C23H25NO3.ClH/c1-2-26-18-11-9-17(10-12-18)15-22-23(19-7-3-4-8-21(19)27-22)20(25)16-24-13-5-6-14-24;/h3-4,7-12H,2,5-6,13-16H2,1H3;1H
InChIKeyJMFMMQRQUBQXEN-UHFFFAOYSA-N
XLogP5.12
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethyl-1-benzofuran-3-yl)-3-piperidin-1-ylpropan-1-one;hydrochloride
CID 6603145
(2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 141302893
1-(2-benzyl-1-benzofuran-3-yl)ethanone
CID 13024727
2-piperidin-1-yl-1-[1-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone
CID 21126055
1-(4-ethoxy-2,6-dimethylphenyl)-2-piperidin-1-ylethanone
CID 82053135
4-(azepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 53108189
2-butyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzofuran-3-carboxamide
CID 166366369
2-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carbohydrazide
CID 55212248
2-(piperidin-1-ylmethyl)-1-benzofuran-3-carbohydrazide
CID 63569906
N-[(4-ethoxyphenyl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 119714333
2-pyrrolidin-1-yl-1-(2,3,4-triethoxyphenyl)ethanone
CID 93191468
ethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate
CID 49230182

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-ethoxyphenyl)methyl]-1-benzofuran-3-yl]-2-pyrrolidin-1-ylethanone;hydrochloride?
The IUPAC name of 1-[2-[(4-ethoxyphenyl)methyl]-1-benzofuran-3-yl]-2-pyrrolidin-1-ylethanone;hydrochloride (CID 158957752) is 1-[2-[(4-ethoxyphenyl)methyl]-1-benzofuran-3-yl]-2-pyrrolidin-1-ylethanone;hydrochloride.
What is the SMILES notation for 1-[2-[(4-ethoxyphenyl)methyl]-1-benzofuran-3-yl]-2-pyrrolidin-1-ylethanone;hydrochloride?
The canonical SMILES for 1-[2-[(4-ethoxyphenyl)methyl]-1-benzofuran-3-yl]-2-pyrrolidin-1-ylethanone;hydrochloride is CCOc1ccc(Cc2oc3ccccc3c2C(=O)CN2CCCC2)cc1.Cl.
What is the InChIKey of 1-[2-[(4-ethoxyphenyl)methyl]-1-benzofuran-3-yl]-2-pyrrolidin-1-ylethanone;hydrochloride?
The InChIKey is JMFMMQRQUBQXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3.ClH/c1-2-26-18-11-9-17(10-12-18)15-22-23(19-7-3-4-8-21(19)27-22)20(25)16-24-13-5-6-14-24;/h3-4,7-12H,2,5-6,13-16H2,1H3;1H.
What are the key properties of 1-[2-[(4-ethoxyphenyl)methyl]-1-benzofuran-3-yl]-2-pyrrolidin-1-ylethanone;hydrochloride?
1-[2-[(4-ethoxyphenyl)methyl]-1-benzofuran-3-yl]-2-pyrrolidin-1-ylethanone;hydrochloride has a molecular weight of 399.92 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-ethoxyphenyl)methyl]-1-benzofuran-3-yl]-2-pyrrolidin-1-ylethanone;hydrochloride is sourced from PubChem (CID 158957752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).