methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]benzoate

C19H20N2O5 — CID 113217513

IUPACmethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H20N2O5/c1-24-18(22)14-4-2-3-5-15(14)21-19(23)20-9-8-13-6-7-16-17(12-13)26-11-10-25-16/h2-7,12H,8-11H2,1H3,(H2,20,21,23)
InChIKeyLTOIFILGLRRECP-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.61
Rot. Bonds5

About methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]benzoate

methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]benzoate (PubChem CID 113217513) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]benzoate
PubChem CID113217513
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namemethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H20N2O5/c1-24-18(22)14-4-2-3-5-15(14)21-19(23)20-9-8-13-6-7-16-17(12-13)26-11-10-25-16/h2-7,12H,8-11H2,1H3,(H2,20,21,23)
InChIKeyLTOIFILGLRRECP-UHFFFAOYSA-N
XLogP2.61
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 113217527
methyl 2-(2-phenylethylcarbamoylamino)benzoate
CID 3813760
methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate
CID 108891044
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate
CID 16601012
4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid
CID 170554504
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethyl-6-methylphenyl)urea
CID 113217482
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-ethoxyphenyl)urea
CID 113217501
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methoxybenzamide
CID 110787875
1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 113217528
ethyl 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoate
CID 13352291
methyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate
CID 92865236
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38210357

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]benzoate?
The IUPAC name of methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]benzoate (CID 113217513) is methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]benzoate?
The canonical SMILES for methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]benzoate?
The InChIKey is LTOIFILGLRRECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-24-18(22)14-4-2-3-5-15(14)21-19(23)20-9-8-13-6-7-16-17(12-13)26-11-10-25-16/h2-7,12H,8-11H2,1H3,(H2,20,21,23).
What are the key properties of methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]benzoate?
methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]benzoate has a molecular weight of 356.38 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 113217513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).