propan-2-yl 6,7-dimethyl-3-(3-methylanilino)quinoxaline-2-carboxylate

C21H23N3O2 — CID 50765319

IUPACpropan-2-yl 6,7-dimethyl-3-(3-methylanilino)quinoxaline-2-carboxylate
SMILESCc1cccc(Nc2nc3cc(C)c(C)cc3nc2C(=O)OC(C)C)c1
InChIInChI=1S/C21H23N3O2/c1-12(2)26-21(25)19-20(22-16-8-6-7-13(3)9-16)24-18-11-15(5)14(4)10-17(18)23-19/h6-12H,1-5H3,(H,22,24)
InChIKeyCASHKGNRMJRYJV-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.86
Rot. Bonds4

About propan-2-yl 6,7-dimethyl-3-(3-methylanilino)quinoxaline-2-carboxylate

propan-2-yl 6,7-dimethyl-3-(3-methylanilino)quinoxaline-2-carboxylate (PubChem CID 50765319) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is propan-2-yl 6,7-dimethyl-3-(3-methylanilino)quinoxaline-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6,7-dimethyl-3-(3-methylanilino)quinoxaline-2-carboxylate
PubChem CID50765319
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Namepropan-2-yl 6,7-dimethyl-3-(3-methylanilino)quinoxaline-2-carboxylate
SMILESCc1cccc(Nc2nc3cc(C)c(C)cc3nc2C(=O)OC(C)C)c1
InChIInChI=1S/C21H23N3O2/c1-12(2)26-21(25)19-20(22-16-8-6-7-13(3)9-16)24-18-11-15(5)14(4)10-17(18)23-19/h6-12H,1-5H3,(H,22,24)
InChIKeyCASHKGNRMJRYJV-UHFFFAOYSA-N
XLogP4.86
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6,7-dimethyl-3-(3-methylanilino)quinoxaline-2-carboxylate?
The IUPAC name of propan-2-yl 6,7-dimethyl-3-(3-methylanilino)quinoxaline-2-carboxylate (CID 50765319) is propan-2-yl 6,7-dimethyl-3-(3-methylanilino)quinoxaline-2-carboxylate.
What is the SMILES notation for propan-2-yl 6,7-dimethyl-3-(3-methylanilino)quinoxaline-2-carboxylate?
The canonical SMILES for propan-2-yl 6,7-dimethyl-3-(3-methylanilino)quinoxaline-2-carboxylate is Cc1cccc(Nc2nc3cc(C)c(C)cc3nc2C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 6,7-dimethyl-3-(3-methylanilino)quinoxaline-2-carboxylate?
The InChIKey is CASHKGNRMJRYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-12(2)26-21(25)19-20(22-16-8-6-7-13(3)9-16)24-18-11-15(5)14(4)10-17(18)23-19/h6-12H,1-5H3,(H,22,24).
What are the key properties of propan-2-yl 6,7-dimethyl-3-(3-methylanilino)quinoxaline-2-carboxylate?
propan-2-yl 6,7-dimethyl-3-(3-methylanilino)quinoxaline-2-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6,7-dimethyl-3-(3-methylanilino)quinoxaline-2-carboxylate is sourced from PubChem (CID 50765319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).