2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone

C23H27NO4 — CID 110607827

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC2CCCN2C(=O)Cc2ccc3c(c2)OCCO3)cc1C
InChIInChI=1S/C23H27NO4/c1-16-12-17(5-7-20(16)26-2)13-19-4-3-9-24(19)23(25)15-18-6-8-21-22(14-18)28-11-10-27-21/h5-8,12,14,19H,3-4,9-11,13,15H2,1-2H3
InChIKeyGGSXOTUAEJXJCH-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.55
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 110607827) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID110607827
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC2CCCN2C(=O)Cc2ccc3c(c2)OCCO3)cc1C
InChIInChI=1S/C23H27NO4/c1-16-12-17(5-7-20(16)26-2)13-19-4-3-9-24(19)23(25)15-18-6-8-21-22(14-18)28-11-10-27-21/h5-8,12,14,19H,3-4,9-11,13,15H2,1-2H3
InChIKeyGGSXOTUAEJXJCH-UHFFFAOYSA-N
XLogP3.55
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 110357875
cyclobutyl-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 110411484
2-(4-methoxy-3-methylphenyl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 46981954
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46693300
[2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 10738732
ethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate
CID 95150996
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 80678249
2-(3,4-dimethylphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81484044
2-(3,4-dimethoxyphenyl)-1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]ethanone
CID 51126545
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 94486729
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9336093

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone (CID 110607827) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone is COc1ccc(CC2CCCN2C(=O)Cc2ccc3c(c2)OCCO3)cc1C.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is GGSXOTUAEJXJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-16-12-17(5-7-20(16)26-2)13-19-4-3-9-24(19)23(25)15-18-6-8-21-22(14-18)28-11-10-27-21/h5-8,12,14,19H,3-4,9-11,13,15H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 381.47 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110607827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).