3-methylbutyl N-[2,3-bis(furan-2-yl)quinoxalin-5-yl]carbamate

C22H21N3O4 — CID 11618071

IUPAC3-methylbutyl N-[2,3-bis(furan-2-yl)quinoxalin-5-yl]carbamate
SMILESCC(C)CCOC(=O)Nc1cccc2nc(-c3ccco3)c(-c3ccco3)nc12
InChIInChI=1S/C22H21N3O4/c1-14(2)10-13-29-22(26)24-16-7-3-6-15-19(16)25-21(18-9-5-12-28-18)20(23-15)17-8-4-11-27-17/h3-9,11-12,14H,10,13H2,1-2H3,(H,24,26)
InChIKeyIKFUGJPOCDUYLD-UHFFFAOYSA-N
MW391.43 g/mol
LogP5.74
Rot. Bonds6

About 3-methylbutyl N-[2,3-bis(furan-2-yl)quinoxalin-5-yl]carbamate

3-methylbutyl N-[2,3-bis(furan-2-yl)quinoxalin-5-yl]carbamate (PubChem CID 11618071) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-methylbutyl N-[2,3-bis(furan-2-yl)quinoxalin-5-yl]carbamate.

Molecular Properties

Compound Name3-methylbutyl N-[2,3-bis(furan-2-yl)quinoxalin-5-yl]carbamate
PubChem CID11618071
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name3-methylbutyl N-[2,3-bis(furan-2-yl)quinoxalin-5-yl]carbamate
SMILESCC(C)CCOC(=O)Nc1cccc2nc(-c3ccco3)c(-c3ccco3)nc12
InChIInChI=1S/C22H21N3O4/c1-14(2)10-13-29-22(26)24-16-7-3-6-15-19(16)25-21(18-9-5-12-28-18)20(23-15)17-8-4-11-27-17/h3-9,11-12,14H,10,13H2,1-2H3,(H,24,26)
InChIKeyIKFUGJPOCDUYLD-UHFFFAOYSA-N
XLogP5.74
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl N-[2,3-bis(furan-2-yl)quinoxalin-5-yl]carbamate?
The IUPAC name of 3-methylbutyl N-[2,3-bis(furan-2-yl)quinoxalin-5-yl]carbamate (CID 11618071) is 3-methylbutyl N-[2,3-bis(furan-2-yl)quinoxalin-5-yl]carbamate.
What is the SMILES notation for 3-methylbutyl N-[2,3-bis(furan-2-yl)quinoxalin-5-yl]carbamate?
The canonical SMILES for 3-methylbutyl N-[2,3-bis(furan-2-yl)quinoxalin-5-yl]carbamate is CC(C)CCOC(=O)Nc1cccc2nc(-c3ccco3)c(-c3ccco3)nc12.
What is the InChIKey of 3-methylbutyl N-[2,3-bis(furan-2-yl)quinoxalin-5-yl]carbamate?
The InChIKey is IKFUGJPOCDUYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14(2)10-13-29-22(26)24-16-7-3-6-15-19(16)25-21(18-9-5-12-28-18)20(23-15)17-8-4-11-27-17/h3-9,11-12,14H,10,13H2,1-2H3,(H,24,26).
What are the key properties of 3-methylbutyl N-[2,3-bis(furan-2-yl)quinoxalin-5-yl]carbamate?
3-methylbutyl N-[2,3-bis(furan-2-yl)quinoxalin-5-yl]carbamate has a molecular weight of 391.43 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl N-[2,3-bis(furan-2-yl)quinoxalin-5-yl]carbamate is sourced from PubChem (CID 11618071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).