8-[2-(dimethylamino)ethoxy]-6-imino-7-(6-methoxy-1,3-benzodioxol-5-yl)-7,8-dihydrobenzo[f][1,3]benzodioxol-5-one

C23H24N2O7 — CID 139985432

IUPAC8-[2-(dimethylamino)ethoxy]-6-imino-7-(6-methoxy-1,3-benzodioxol-5-yl)-7,8-dihydrobenzo[f][1,3]benzodioxol-5-one
SMILES[H]/N=C1\C(=O)c2cc3c(cc2C(OCCN(C)C)C1c1cc2c(cc1OC)OCO2)OCO3
InChIInChI=1S/C23H24N2O7/c1-25(2)4-5-28-23-13-7-17-16(29-10-30-17)6-12(13)22(26)21(24)20(23)14-8-18-19(32-11-31-18)9-15(14)27-3/h6-9,20,23-24H,4-5,10-11H2,1-3H3/b24-21-
InChIKeyWSINSNIULDXOLN-FLFQWRMESA-N
MW440.45 g/mol
LogP2.77
Rot. Bonds6

About 8-[2-(dimethylamino)ethoxy]-6-imino-7-(6-methoxy-1,3-benzodioxol-5-yl)-7,8-dihydrobenzo[f][1,3]benzodioxol-5-one

8-[2-(dimethylamino)ethoxy]-6-imino-7-(6-methoxy-1,3-benzodioxol-5-yl)-7,8-dihydrobenzo[f][1,3]benzodioxol-5-one (PubChem CID 139985432) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is 8-[2-(dimethylamino)ethoxy]-6-imino-7-(6-methoxy-1,3-benzodioxol-5-yl)-7,8-dihydrobenzo[f][1,3]benzodioxol-5-one.

Molecular Properties

Compound Name8-[2-(dimethylamino)ethoxy]-6-imino-7-(6-methoxy-1,3-benzodioxol-5-yl)-7,8-dihydrobenzo[f][1,3]benzodioxol-5-one
PubChem CID139985432
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name8-[2-(dimethylamino)ethoxy]-6-imino-7-(6-methoxy-1,3-benzodioxol-5-yl)-7,8-dihydrobenzo[f][1,3]benzodioxol-5-one
SMILES[H]/N=C1\C(=O)c2cc3c(cc2C(OCCN(C)C)C1c1cc2c(cc1OC)OCO2)OCO3
InChIInChI=1S/C23H24N2O7/c1-25(2)4-5-28-23-13-7-17-16(29-10-30-17)6-12(13)22(26)21(24)20(23)14-8-18-19(32-11-31-18)9-15(14)27-3/h6-9,20,23-24H,4-5,10-11H2,1-3H3/b24-21-
InChIKeyWSINSNIULDXOLN-FLFQWRMESA-N
XLogP2.77
TPSA99.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(dimethylamino)ethoxy]-6-imino-7-(6-methoxy-1,3-benzodioxol-5-yl)-7,8-dihydrobenzo[f][1,3]benzodioxol-5-one?
The IUPAC name of 8-[2-(dimethylamino)ethoxy]-6-imino-7-(6-methoxy-1,3-benzodioxol-5-yl)-7,8-dihydrobenzo[f][1,3]benzodioxol-5-one (CID 139985432) is 8-[2-(dimethylamino)ethoxy]-6-imino-7-(6-methoxy-1,3-benzodioxol-5-yl)-7,8-dihydrobenzo[f][1,3]benzodioxol-5-one.
What is the SMILES notation for 8-[2-(dimethylamino)ethoxy]-6-imino-7-(6-methoxy-1,3-benzodioxol-5-yl)-7,8-dihydrobenzo[f][1,3]benzodioxol-5-one?
The canonical SMILES for 8-[2-(dimethylamino)ethoxy]-6-imino-7-(6-methoxy-1,3-benzodioxol-5-yl)-7,8-dihydrobenzo[f][1,3]benzodioxol-5-one is [H]/N=C1\C(=O)c2cc3c(cc2C(OCCN(C)C)C1c1cc2c(cc1OC)OCO2)OCO3.
What is the InChIKey of 8-[2-(dimethylamino)ethoxy]-6-imino-7-(6-methoxy-1,3-benzodioxol-5-yl)-7,8-dihydrobenzo[f][1,3]benzodioxol-5-one?
The InChIKey is WSINSNIULDXOLN-FLFQWRMESA-N. The full InChI is InChI=1S/C23H24N2O7/c1-25(2)4-5-28-23-13-7-17-16(29-10-30-17)6-12(13)22(26)21(24)20(23)14-8-18-19(32-11-31-18)9-15(14)27-3/h6-9,20,23-24H,4-5,10-11H2,1-3H3/b24-21-.
What are the key properties of 8-[2-(dimethylamino)ethoxy]-6-imino-7-(6-methoxy-1,3-benzodioxol-5-yl)-7,8-dihydrobenzo[f][1,3]benzodioxol-5-one?
8-[2-(dimethylamino)ethoxy]-6-imino-7-(6-methoxy-1,3-benzodioxol-5-yl)-7,8-dihydrobenzo[f][1,3]benzodioxol-5-one has a molecular weight of 440.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(dimethylamino)ethoxy]-6-imino-7-(6-methoxy-1,3-benzodioxol-5-yl)-7,8-dihydrobenzo[f][1,3]benzodioxol-5-one is sourced from PubChem (CID 139985432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).