2-[benzyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C19H21NO4 — CID 661562

IUPAC2-[benzyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCN(CCOC(=O)c1ccc2c(c1)OCCO2)Cc1ccccc1
InChIInChI=1S/C19H21NO4/c1-20(14-15-5-3-2-4-6-15)9-10-24-19(21)16-7-8-17-18(13-16)23-12-11-22-17/h2-8,13H,9-12,14H2,1H3
InChIKeyNKLBRRASKVTKIJ-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.75
Rot. Bonds6

About 2-[benzyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

2-[benzyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 661562) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID661562
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-[benzyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCN(CCOC(=O)c1ccc2c(c1)OCCO2)Cc1ccccc1
InChIInChI=1S/C19H21NO4/c1-20(14-15-5-3-2-4-6-15)9-10-24-19(21)16-7-8-17-18(13-16)23-12-11-22-17/h2-8,13H,9-12,14H2,1H3
InChIKeyNKLBRRASKVTKIJ-UHFFFAOYSA-N
XLogP2.75
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3457414
2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride
CID 21228916
2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride
CID 53314497
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491157
2-(diethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate;hydrochloride
CID 2864468
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
N-benzyl-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134028376
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
N-benzyl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134028436
5-[2-[benzyl(methyl)amino]ethoxycarbonyl]pyridine-3-carboxylic acid;hydrochloride
CID 175767886
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of 2-[benzyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 661562) is 2-[benzyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for 2-[benzyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for 2-[benzyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CN(CCOC(=O)c1ccc2c(c1)OCCO2)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is NKLBRRASKVTKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-20(14-15-5-3-2-4-6-15)9-10-24-19(21)16-7-8-17-18(13-16)23-12-11-22-17/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 2-[benzyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
2-[benzyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 661562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).