ethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetyl]piperazine-1-carboxylate

C19H27N3O5 — CID 46562193

IUPACethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C)CC2COc3ccccc3O2)CC1
InChIInChI=1S/C19H27N3O5/c1-3-25-19(24)22-10-8-21(9-11-22)18(23)13-20(2)12-15-14-26-16-6-4-5-7-17(16)27-15/h4-7,15H,3,8-14H2,1-2H3
InChIKeyFNQLPBYTVOBYHR-UHFFFAOYSA-N
MW377.44 g/mol
LogP1.06
Rot. Bonds5

About ethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetyl]piperazine-1-carboxylate (PubChem CID 46562193) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is ethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetyl]piperazine-1-carboxylate
PubChem CID46562193
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Nameethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C)CC2COc3ccccc3O2)CC1
InChIInChI=1S/C19H27N3O5/c1-3-25-19(24)22-10-8-21(9-11-22)18(23)13-20(2)12-15-14-26-16-6-4-5-7-17(16)27-15/h4-7,15H,3,8-14H2,1-2H3
InChIKeyFNQLPBYTVOBYHR-UHFFFAOYSA-N
XLogP1.06
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
ethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate
CID 38160699
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 3064428
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylacetamide;hydrochloride
CID 119268330
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 41088857
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 41088855
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(3-methylphenyl)acetamide
CID 40791115
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 51869924
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylpropanamide;hydrochloride
CID 119268328
4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide
CID 27247292
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 124738895

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetyl]piperazine-1-carboxylate (CID 46562193) is ethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(C)CC2COc3ccccc3O2)CC1.
What is the InChIKey of ethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetyl]piperazine-1-carboxylate?
The InChIKey is FNQLPBYTVOBYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-3-25-19(24)22-10-8-21(9-11-22)18(23)13-20(2)12-15-14-26-16-6-4-5-7-17(16)27-15/h4-7,15H,3,8-14H2,1-2H3.
What are the key properties of ethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetyl]piperazine-1-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 46562193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).