2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate

C17H24N2O4 — CID 3040911

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C17H24N2O4/c1-14(20)21-11-10-18-6-8-19(9-7-18)12-15-13-22-16-4-2-3-5-17(16)23-15/h2-5,15H,6-13H2,1H3
InChIKeyJLKOUQFRWQEOAO-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.01
Rot. Bonds5

About 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate

2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate (PubChem CID 3040911) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate
PubChem CID3040911
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C17H24N2O4/c1-14(20)21-11-10-18-6-8-19(9-7-18)12-15-13-22-16-4-2-3-5-17(16)23-15/h2-5,15H,6-13H2,1H3
InChIKeyJLKOUQFRWQEOAO-UHFFFAOYSA-N
XLogP1.01
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-propylpiperazine;dihydrochloride
CID 52997126
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpiperidine-4-carboxamide
CID 175893248
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpiperidin-4-yl]-N-methylacetamide
CID 121418596
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,4-dimethylpiperidine-4-carboxamide
CID 121418421
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-phenylethanone
CID 110186310
2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 1089171

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate (CID 3040911) is 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate is CC(=O)OCCN1CCN(CC2COc3ccccc3O2)CC1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate?
The InChIKey is JLKOUQFRWQEOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-14(20)21-11-10-18-6-8-19(9-7-18)12-15-13-22-16-4-2-3-5-17(16)23-15/h2-5,15H,6-13H2,1H3.
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate?
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate has a molecular weight of 320.39 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate is sourced from PubChem (CID 3040911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).