propyl 3-(1,3-benzodioxol-5-ylamino)-6,7-dimethylquinoxaline-2-carboxylate

C21H21N3O4 — CID 50765302

IUPACpropyl 3-(1,3-benzodioxol-5-ylamino)-6,7-dimethylquinoxaline-2-carboxylate
SMILESCCCOC(=O)c1nc2cc(C)c(C)cc2nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O4/c1-4-7-26-21(25)19-20(22-14-5-6-17-18(10-14)28-11-27-17)24-16-9-13(3)12(2)8-15(16)23-19/h5-6,8-10H,4,7,11H2,1-3H3,(H,22,24)
InChIKeyUCSKOXSICYLBQH-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.29
Rot. Bonds5

About propyl 3-(1,3-benzodioxol-5-ylamino)-6,7-dimethylquinoxaline-2-carboxylate

propyl 3-(1,3-benzodioxol-5-ylamino)-6,7-dimethylquinoxaline-2-carboxylate (PubChem CID 50765302) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is propyl 3-(1,3-benzodioxol-5-ylamino)-6,7-dimethylquinoxaline-2-carboxylate.

Molecular Properties

Compound Namepropyl 3-(1,3-benzodioxol-5-ylamino)-6,7-dimethylquinoxaline-2-carboxylate
PubChem CID50765302
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namepropyl 3-(1,3-benzodioxol-5-ylamino)-6,7-dimethylquinoxaline-2-carboxylate
SMILESCCCOC(=O)c1nc2cc(C)c(C)cc2nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O4/c1-4-7-26-21(25)19-20(22-14-5-6-17-18(10-14)28-11-27-17)24-16-9-13(3)12(2)8-15(16)23-19/h5-6,8-10H,4,7,11H2,1-3H3,(H,22,24)
InChIKeyUCSKOXSICYLBQH-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate
CID 39886329
ethyl 3-(3-chloroanilino)-6,7-dimethylquinoxaline-2-carboxylate
CID 50764977
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888
ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 40626119
ethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 6615599
4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-propylpyrimidine-4,6-diamine
CID 80977407
2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010040
ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate
CID 84564759
N-(1,3-benzodioxol-5-yl)-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide
CID 17028556
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510569
propyl 6-amino-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 10588363
ethyl 2-(1,3-benzodioxol-5-ylamino)-2-diethoxyphosphorylacetate
CID 11810489

Frequently Asked Questions

What is the IUPAC name of propyl 3-(1,3-benzodioxol-5-ylamino)-6,7-dimethylquinoxaline-2-carboxylate?
The IUPAC name of propyl 3-(1,3-benzodioxol-5-ylamino)-6,7-dimethylquinoxaline-2-carboxylate (CID 50765302) is propyl 3-(1,3-benzodioxol-5-ylamino)-6,7-dimethylquinoxaline-2-carboxylate.
What is the SMILES notation for propyl 3-(1,3-benzodioxol-5-ylamino)-6,7-dimethylquinoxaline-2-carboxylate?
The canonical SMILES for propyl 3-(1,3-benzodioxol-5-ylamino)-6,7-dimethylquinoxaline-2-carboxylate is CCCOC(=O)c1nc2cc(C)c(C)cc2nc1Nc1ccc2c(c1)OCO2.
What is the InChIKey of propyl 3-(1,3-benzodioxol-5-ylamino)-6,7-dimethylquinoxaline-2-carboxylate?
The InChIKey is UCSKOXSICYLBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-4-7-26-21(25)19-20(22-14-5-6-17-18(10-14)28-11-27-17)24-16-9-13(3)12(2)8-15(16)23-19/h5-6,8-10H,4,7,11H2,1-3H3,(H,22,24).
What are the key properties of propyl 3-(1,3-benzodioxol-5-ylamino)-6,7-dimethylquinoxaline-2-carboxylate?
propyl 3-(1,3-benzodioxol-5-ylamino)-6,7-dimethylquinoxaline-2-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(1,3-benzodioxol-5-ylamino)-6,7-dimethylquinoxaline-2-carboxylate is sourced from PubChem (CID 50765302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).