methyl (3E)-4-methyl-3-(phenylcarbamoylimino)-5,6,7,8-tetrahydroquinoxaline-2-carboxylate

C18H20N4O3 — CID 6377854

IUPACmethyl (3E)-4-methyl-3-(phenylcarbamoylimino)-5,6,7,8-tetrahydroquinoxaline-2-carboxylate
SMILESCOC(=O)c1nc2c(n(C)/c1=N/C(=O)Nc1ccccc1)CCCC2
InChIInChI=1S/C18H20N4O3/c1-22-14-11-7-6-10-13(14)20-15(17(23)25-2)16(22)21-18(24)19-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,19,24)/b21-16+
InChIKeyMCZQJKGOUILNEO-LTGZKZEYSA-N
MW340.38 g/mol
LogP2.22
Rot. Bonds2

About methyl (3E)-4-methyl-3-(phenylcarbamoylimino)-5,6,7,8-tetrahydroquinoxaline-2-carboxylate

methyl (3E)-4-methyl-3-(phenylcarbamoylimino)-5,6,7,8-tetrahydroquinoxaline-2-carboxylate (PubChem CID 6377854) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl (3E)-4-methyl-3-(phenylcarbamoylimino)-5,6,7,8-tetrahydroquinoxaline-2-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-4-methyl-3-(phenylcarbamoylimino)-5,6,7,8-tetrahydroquinoxaline-2-carboxylate
PubChem CID6377854
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Namemethyl (3E)-4-methyl-3-(phenylcarbamoylimino)-5,6,7,8-tetrahydroquinoxaline-2-carboxylate
SMILESCOC(=O)c1nc2c(n(C)/c1=N/C(=O)Nc1ccccc1)CCCC2
InChIInChI=1S/C18H20N4O3/c1-22-14-11-7-6-10-13(14)20-15(17(23)25-2)16(22)21-18(24)19-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,19,24)/b21-16+
InChIKeyMCZQJKGOUILNEO-LTGZKZEYSA-N
XLogP2.22
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3E)-4-methyl-3-(phenylcarbamoylimino)-5,6,7,8-tetrahydroquinoxaline-2-carboxylate?
The IUPAC name of methyl (3E)-4-methyl-3-(phenylcarbamoylimino)-5,6,7,8-tetrahydroquinoxaline-2-carboxylate (CID 6377854) is methyl (3E)-4-methyl-3-(phenylcarbamoylimino)-5,6,7,8-tetrahydroquinoxaline-2-carboxylate.
What is the SMILES notation for methyl (3E)-4-methyl-3-(phenylcarbamoylimino)-5,6,7,8-tetrahydroquinoxaline-2-carboxylate?
The canonical SMILES for methyl (3E)-4-methyl-3-(phenylcarbamoylimino)-5,6,7,8-tetrahydroquinoxaline-2-carboxylate is COC(=O)c1nc2c(n(C)/c1=N/C(=O)Nc1ccccc1)CCCC2.
What is the InChIKey of methyl (3E)-4-methyl-3-(phenylcarbamoylimino)-5,6,7,8-tetrahydroquinoxaline-2-carboxylate?
The InChIKey is MCZQJKGOUILNEO-LTGZKZEYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-22-14-11-7-6-10-13(14)20-15(17(23)25-2)16(22)21-18(24)19-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,19,24)/b21-16+.
What are the key properties of methyl (3E)-4-methyl-3-(phenylcarbamoylimino)-5,6,7,8-tetrahydroquinoxaline-2-carboxylate?
methyl (3E)-4-methyl-3-(phenylcarbamoylimino)-5,6,7,8-tetrahydroquinoxaline-2-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-4-methyl-3-(phenylcarbamoylimino)-5,6,7,8-tetrahydroquinoxaline-2-carboxylate is sourced from PubChem (CID 6377854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).