[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

C23H22N2O5 — CID 2553438

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C23H22N2O5/c1-3-17-14(2)22(16-6-4-5-7-18(16)25-17)23(27)28-12-21(26)24-11-15-8-9-19-20(10-15)30-13-29-19/h4-10H,3,11-13H2,1-2H3,(H,24,26)
InChIKeyGWFXWTJLHSUOBR-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.31
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (PubChem CID 2553438) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
PubChem CID2553438
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C23H22N2O5/c1-3-17-14(2)22(16-6-4-5-7-18(16)25-17)23(27)28-12-21(26)24-11-15-8-9-19-20(10-15)30-13-29-19/h4-10H,3,11-13H2,1-2H3,(H,24,26)
InChIKeyGWFXWTJLHSUOBR-UHFFFAOYSA-N
XLogP3.31
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
[2-(methylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2417862
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592643
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431122
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823403
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2373982
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855028
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592750
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540306
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502572
[2-(dimethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2092337
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954905

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (CID 2553438) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is CCc1nc2ccccc2c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The InChIKey is GWFXWTJLHSUOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-3-17-14(2)22(16-6-4-5-7-18(16)25-17)23(27)28-12-21(26)24-11-15-8-9-19-20(10-15)30-13-29-19/h4-10H,3,11-13H2,1-2H3,(H,24,26).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 2553438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).