2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone

C20H31N3O3 — CID 110629176

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone
SMILESCC1CN(C(=O)Cc2ccc3c(c2)OCCO3)CC(C)N1CCN(C)C
InChIInChI=1S/C20H31N3O3/c1-15-13-22(14-16(2)23(15)8-7-21(3)4)20(24)12-17-5-6-18-19(11-17)26-10-9-25-18/h5-6,11,15-16H,7-10,12-14H2,1-4H3
InChIKeySRAZDUIQXCJFQD-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.48
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 110629176) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone
PubChem CID110629176
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone
SMILESCC1CN(C(=O)Cc2ccc3c(c2)OCCO3)CC(C)N1CCN(C)C
InChIInChI=1S/C20H31N3O3/c1-15-13-22(14-16(2)23(15)8-7-21(3)4)20(24)12-17-5-6-18-19(11-17)26-10-9-25-18/h5-6,11,15-16H,7-10,12-14H2,1-4H3
InChIKeySRAZDUIQXCJFQD-UHFFFAOYSA-N
XLogP1.48
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124590253
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323507
3-(1,3-benzodioxol-5-yl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110608558
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
3-(3-chlorophenyl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110629171
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799872
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110803856
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 94178064
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 110609295

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone (CID 110629176) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone is CC1CN(C(=O)Cc2ccc3c(c2)OCCO3)CC(C)N1CCN(C)C.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is SRAZDUIQXCJFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-15-13-22(14-16(2)23(15)8-7-21(3)4)20(24)12-17-5-6-18-19(11-17)26-10-9-25-18/h5-6,11,15-16H,7-10,12-14H2,1-4H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 361.49 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 110629176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).