ethyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate

C21H22N2O6 — CID 6464202

IUPACethyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate
SMILESCCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H22N2O6/c1-2-27-21(25)15-3-5-17(23-7-9-26-10-8-23)16(11-15)22-20(24)14-4-6-18-19(12-14)29-13-28-18/h3-6,11-12H,2,7-10,13H2,1H3,(H,22,24)
InChIKeyCNQQTTWKLCZOFI-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.68
Rot. Bonds5

About ethyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate

ethyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate (PubChem CID 6464202) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate
PubChem CID6464202
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Nameethyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate
SMILESCCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H22N2O6/c1-2-27-21(25)15-3-5-17(23-7-9-26-10-8-23)16(11-15)22-20(24)14-4-6-18-19(12-14)29-13-28-18/h3-6,11-12H,2,7-10,13H2,1H3,(H,22,24)
InChIKeyCNQQTTWKLCZOFI-UHFFFAOYSA-N
XLogP2.68
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate?
The IUPAC name of ethyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate (CID 6464202) is ethyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate.
What is the SMILES notation for ethyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate?
The canonical SMILES for ethyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate is CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of ethyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate?
The InChIKey is CNQQTTWKLCZOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-2-27-21(25)15-3-5-17(23-7-9-26-10-8-23)16(11-15)22-20(24)14-4-6-18-19(12-14)29-13-28-18/h3-6,11-12H,2,7-10,13H2,1H3,(H,22,24).
What are the key properties of ethyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate?
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate has a molecular weight of 398.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate is sourced from PubChem (CID 6464202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).