3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one

C20H30N2O3 — CID 110374420

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one
SMILESCCN1CCN(C(=O)CC(c2ccc3c(c2)OCCO3)C(C)C)CC1
InChIInChI=1S/C20H30N2O3/c1-4-21-7-9-22(10-8-21)20(23)14-17(15(2)3)16-5-6-18-19(13-16)25-12-11-24-18/h5-6,13,15,17H,4,7-12,14H2,1-3H3
InChIKeyHUTLEEQERAFYHM-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.75
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one (PubChem CID 110374420) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one
PubChem CID110374420
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one
SMILESCCN1CCN(C(=O)CC(c2ccc3c(c2)OCCO3)C(C)C)CC1
InChIInChI=1S/C20H30N2O3/c1-4-21-7-9-22(10-8-21)20(23)14-17(15(2)3)16-5-6-18-19(13-16)25-12-11-24-18/h5-6,13,15,17H,4,7-12,14H2,1-3H3
InChIKeyHUTLEEQERAFYHM-UHFFFAOYSA-N
XLogP2.75
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one with MolForge

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Related Compounds

ethyl 4-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]piperazine-1-carboxylate
CID 110297519
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one
CID 110363875
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)ethyl]-4-methylpentanamide
CID 110374416
ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 3560607
ethyl 4-[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8545873
ethyl 4-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8545853
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 171797905
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide
CID 110374427
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide
CID 116849196
3-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 110408400

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one (CID 110374420) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one is CCN1CCN(C(=O)CC(c2ccc3c(c2)OCCO3)C(C)C)CC1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one?
The InChIKey is HUTLEEQERAFYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-4-21-7-9-22(10-8-21)20(23)14-17(15(2)3)16-5-6-18-19(13-16)25-12-11-24-18/h5-6,13,15,17H,4,7-12,14H2,1-3H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one has a molecular weight of 346.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one is sourced from PubChem (CID 110374420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).