N-(1,3-benzodioxol-5-ylmethyl)-2-butan-2-yl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide

C21H23N3O4 — CID 22427173

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-butan-2-yl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCCC(C)C1Nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2NC1=O
InChIInChI=1S/C21H23N3O4/c1-3-12(2)19-21(26)24-16-9-14(5-6-15(16)23-19)20(25)22-10-13-4-7-17-18(8-13)28-11-27-17/h4-9,12,19,23H,3,10-11H2,1-2H3,(H,22,25)(H,24,26)
InChIKeyXGCVCZCMGITBDB-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.12
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-butan-2-yl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-butan-2-yl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 22427173) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-butan-2-yl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-butan-2-yl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
PubChem CID22427173
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-butan-2-yl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCCC(C)C1Nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2NC1=O
InChIInChI=1S/C21H23N3O4/c1-3-12(2)19-21(26)24-16-9-14(5-6-15(16)23-19)20(25)22-10-13-4-7-17-18(8-13)28-11-27-17/h4-9,12,19,23H,3,10-11H2,1-2H3,(H,22,25)(H,24,26)
InChIKeyXGCVCZCMGITBDB-UHFFFAOYSA-N
XLogP3.12
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-butan-2-yl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-butan-2-yl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (CID 22427173) is N-(1,3-benzodioxol-5-ylmethyl)-2-butan-2-yl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-butan-2-yl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-butan-2-yl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is CCC(C)C1Nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2NC1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-butan-2-yl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The InChIKey is XGCVCZCMGITBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-3-12(2)19-21(26)24-16-9-14(5-6-15(16)23-19)20(25)22-10-13-4-7-17-18(8-13)28-11-27-17/h4-9,12,19,23H,3,10-11H2,1-2H3,(H,22,25)(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-butan-2-yl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-butan-2-yl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-butan-2-yl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 22427173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).