ethyl 3-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate

C21H21N3O4 — CID 39886329

IUPACethyl 3-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C)c(C)cc2nc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O4/c1-4-26-21(25)19-20(24-16-8-13(3)12(2)7-15(16)23-19)22-10-14-5-6-17-18(9-14)28-11-27-17/h5-9H,4,10-11H2,1-3H3,(H,22,24)
InChIKeyIYYZISKUZBOQHC-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.76
Rot. Bonds5

About ethyl 3-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate

ethyl 3-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate (PubChem CID 39886329) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl 3-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate
PubChem CID39886329
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Nameethyl 3-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C)c(C)cc2nc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O4/c1-4-26-21(25)19-20(24-16-8-13(3)12(2)7-15(16)23-19)22-10-14-5-6-17-18(9-14)28-11-27-17/h5-9H,4,10-11H2,1-3H3,(H,22,24)
InChIKeyIYYZISKUZBOQHC-UHFFFAOYSA-N
XLogP3.76
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[(4-ethoxy-3-methoxyphenyl)methylamino]-6,7-dimethylquinoxaline-2-carboxylate
CID 39886332
propyl 3-(1,3-benzodioxol-5-ylamino)-6,7-dimethylquinoxaline-2-carboxylate
CID 50765302
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
CID 64668381
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
ethyl 2-[[4-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112892762
ethyl 4-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 22542674
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
ethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate
CID 21184034
ethyl 7-(trifluoromethyl)-3-[(3,4,5-trimethoxyphenyl)methylamino]quinoxaline-2-carboxylate
CID 101059049
ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 176515569
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80806415
ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate
CID 20959790

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate (CID 39886329) is ethyl 3-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate is CCOC(=O)c1nc2cc(C)c(C)cc2nc1NCc1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 3-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate?
The InChIKey is IYYZISKUZBOQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-4-26-21(25)19-20(24-16-8-13(3)12(2)7-15(16)23-19)22-10-14-5-6-17-18(9-14)28-11-27-17/h5-9H,4,10-11H2,1-3H3,(H,22,24).
What are the key properties of ethyl 3-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate?
ethyl 3-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 3.76, 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-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate is sourced from PubChem (CID 39886329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).