1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone

C22H26N2O3 — CID 110827798

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone
SMILESO=C(CNCC(c1ccccc1)N1CCCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26N2O3/c25-20(18-8-9-21-22(14-18)27-13-12-26-21)16-23-15-19(24-10-4-5-11-24)17-6-2-1-3-7-17/h1-3,6-9,14,19,23H,4-5,10-13,15-16H2
InChIKeyLNCUZWUTIDOYFN-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.07
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone (PubChem CID 110827798) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone
PubChem CID110827798
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone
SMILESO=C(CNCC(c1ccccc1)N1CCCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26N2O3/c25-20(18-8-9-21-22(14-18)27-13-12-26-21)16-23-15-19(24-10-4-5-11-24)17-6-2-1-3-7-17/h1-3,6-9,14,19,23H,4-5,10-13,15-16H2
InChIKeyLNCUZWUTIDOYFN-UHFFFAOYSA-N
XLogP3.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone
CID 110825707
1-(3-fluoro-4-methoxyphenyl)-2-[(2-phenyl-2-piperidin-1-ylethyl)amino]ethanone
CID 110825838
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-piperidin-1-ylethanone chloride
CID 21228902
1-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone
CID 110825336
N,N-diethyl-4-[2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]acetyl]benzenesulfonamide
CID 110827935
1-(3-fluoro-4-methylphenyl)-2-[(2-morpholin-4-yl-2-phenylethyl)amino]ethanone
CID 110830524
N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42344578
2-[(2-morpholin-4-yl-2-phenylethyl)amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828071
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]ethanone
CID 110827825
2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110827817
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]butanoic acid
CID 82101718

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone (CID 110827798) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone is O=C(CNCC(c1ccccc1)N1CCCC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone?
The InChIKey is LNCUZWUTIDOYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-20(18-8-9-21-22(14-18)27-13-12-26-21)16-23-15-19(24-10-4-5-11-24)17-6-2-1-3-7-17/h1-3,6-9,14,19,23H,4-5,10-13,15-16H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone has a molecular weight of 366.46 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone is sourced from PubChem (CID 110827798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).