methyl 6-[[2-(dimethylamino)acetyl]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C14H18N2O5 — CID 54105245

IUPACmethyl 6-[[2-(dimethylamino)acetyl]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1NC(=O)CN(C)C)OCCO2
InChIInChI=1S/C14H18N2O5/c1-16(2)8-13(17)15-10-7-12-11(20-4-5-21-12)6-9(10)14(18)19-3/h6-7H,4-5,8H2,1-3H3,(H,15,17)
InChIKeyNDHCEKZUUQNPDR-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.74
Rot. Bonds4

About methyl 6-[[2-(dimethylamino)acetyl]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate

methyl 6-[[2-(dimethylamino)acetyl]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 54105245) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 6-[[2-(dimethylamino)acetyl]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-(dimethylamino)acetyl]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID54105245
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namemethyl 6-[[2-(dimethylamino)acetyl]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1NC(=O)CN(C)C)OCCO2
InChIInChI=1S/C14H18N2O5/c1-16(2)8-13(17)15-10-7-12-11(20-4-5-21-12)6-9(10)14(18)19-3/h6-7H,4-5,8H2,1-3H3,(H,15,17)
InChIKeyNDHCEKZUUQNPDR-UHFFFAOYSA-N
XLogP0.74
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-(dimethylamino)acetyl]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of methyl 6-[[2-(dimethylamino)acetyl]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 54105245) is methyl 6-[[2-(dimethylamino)acetyl]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for methyl 6-[[2-(dimethylamino)acetyl]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for methyl 6-[[2-(dimethylamino)acetyl]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COC(=O)c1cc2c(cc1NC(=O)CN(C)C)OCCO2.
What is the InChIKey of methyl 6-[[2-(dimethylamino)acetyl]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is NDHCEKZUUQNPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-16(2)8-13(17)15-10-7-12-11(20-4-5-21-12)6-9(10)14(18)19-3/h6-7H,4-5,8H2,1-3H3,(H,15,17).
What are the key properties of methyl 6-[[2-(dimethylamino)acetyl]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
methyl 6-[[2-(dimethylamino)acetyl]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-(dimethylamino)acetyl]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 54105245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).