[2-(methylamino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C25H22N2O5 — CID 3918798

IUPAC[2-(methylamino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCNC(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc3c(c1)OCO3)CCC2
InChIInChI=1S/C25H22N2O5/c1-26-22(28)13-30-25(29)23-17-6-2-3-8-19(17)27-24-16(5-4-7-18(23)24)11-15-9-10-20-21(12-15)32-14-31-20/h2-3,6,8-12H,4-5,7,13-14H2,1H3,(H,26,28)
InChIKeyDTYSCQAKJKAOMV-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.74
Rot. Bonds4

About [2-(methylamino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

[2-(methylamino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 3918798) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID3918798
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name[2-(methylamino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCNC(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc3c(c1)OCO3)CCC2
InChIInChI=1S/C25H22N2O5/c1-26-22(28)13-30-25(29)23-17-6-2-3-8-19(17)27-24-16(5-4-7-18(23)24)11-15-9-10-20-21(12-15)32-14-31-20/h2-3,6,8-12H,4-5,7,13-14H2,1H3,(H,26,28)
InChIKeyDTYSCQAKJKAOMV-UHFFFAOYSA-N
XLogP3.74
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 3918798) is [2-(methylamino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is CNC(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc3c(c1)OCO3)CCC2.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is DTYSCQAKJKAOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-26-22(28)13-30-25(29)23-17-6-2-3-8-19(17)27-24-16(5-4-7-18(23)24)11-15-9-10-20-21(12-15)32-14-31-20/h2-3,6,8-12H,4-5,7,13-14H2,1H3,(H,26,28).
What are the key properties of [2-(methylamino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
[2-(methylamino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 3918798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).