ethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate

C21H28N4O2 — CID 23959481

IUPACethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C
InChIInChI=1S/C21H28N4O2/c1-6-27-21(26)16(11-22)19-20(25(12-14(2)3)13-15(4)5)24-18-10-8-7-9-17(18)23-19/h7-10,14-16H,6,12-13H2,1-5H3
InChIKeyIIXDHFKQCWKKKG-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.92
Rot. Bonds8

About ethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate

ethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate (PubChem CID 23959481) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate
PubChem CID23959481
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Nameethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C
InChIInChI=1S/C21H28N4O2/c1-6-27-21(26)16(11-22)19-20(25(12-14(2)3)13-15(4)5)24-18-10-8-7-9-17(18)23-19/h7-10,14-16H,6,12-13H2,1-5H3
InChIKeyIIXDHFKQCWKKKG-UHFFFAOYSA-N
XLogP3.92
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate?
The IUPAC name of ethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate (CID 23959481) is ethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate.
What is the SMILES notation for ethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate?
The canonical SMILES for ethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate is CCOC(=O)C(C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C.
What is the InChIKey of ethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate?
The InChIKey is IIXDHFKQCWKKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-6-27-21(26)16(11-22)19-20(25(12-14(2)3)13-15(4)5)24-18-10-8-7-9-17(18)23-19/h7-10,14-16H,6,12-13H2,1-5H3.
What are the key properties of ethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate?
ethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate has a molecular weight of 368.48 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate is sourced from PubChem (CID 23959481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).