3-[2-(4-hydroxybutyl)-3,5-dimethoxyanilino]quinoxaline-2-carboxamide

C21H24N4O4 — CID 122636232

IUPAC3-[2-(4-hydroxybutyl)-3,5-dimethoxyanilino]quinoxaline-2-carboxamide
SMILESCOc1cc(Nc2nc3ccccc3nc2C(N)=O)c(CCCCO)c(OC)c1
InChIInChI=1S/C21H24N4O4/c1-28-13-11-17(14(7-5-6-10-26)18(12-13)29-2)25-21-19(20(22)27)23-15-8-3-4-9-16(15)24-21/h3-4,8-9,11-12,26H,5-7,10H2,1-2H3,(H2,22,27)(H,24,25)
InChIKeyHMQXASNSOXDHGC-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.80
Rot. Bonds9

About 3-[2-(4-hydroxybutyl)-3,5-dimethoxyanilino]quinoxaline-2-carboxamide

3-[2-(4-hydroxybutyl)-3,5-dimethoxyanilino]quinoxaline-2-carboxamide (PubChem CID 122636232) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[2-(4-hydroxybutyl)-3,5-dimethoxyanilino]quinoxaline-2-carboxamide.

Molecular Properties

Compound Name3-[2-(4-hydroxybutyl)-3,5-dimethoxyanilino]quinoxaline-2-carboxamide
PubChem CID122636232
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name3-[2-(4-hydroxybutyl)-3,5-dimethoxyanilino]quinoxaline-2-carboxamide
SMILESCOc1cc(Nc2nc3ccccc3nc2C(N)=O)c(CCCCO)c(OC)c1
InChIInChI=1S/C21H24N4O4/c1-28-13-11-17(14(7-5-6-10-26)18(12-13)29-2)25-21-19(20(22)27)23-15-8-3-4-9-16(15)24-21/h3-4,8-9,11-12,26H,5-7,10H2,1-2H3,(H2,22,27)(H,24,25)
InChIKeyHMQXASNSOXDHGC-UHFFFAOYSA-N
XLogP2.80
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxybutyl)-3,5-dimethoxyanilino]quinoxaline-2-carboxamide?
The IUPAC name of 3-[2-(4-hydroxybutyl)-3,5-dimethoxyanilino]quinoxaline-2-carboxamide (CID 122636232) is 3-[2-(4-hydroxybutyl)-3,5-dimethoxyanilino]quinoxaline-2-carboxamide.
What is the SMILES notation for 3-[2-(4-hydroxybutyl)-3,5-dimethoxyanilino]quinoxaline-2-carboxamide?
The canonical SMILES for 3-[2-(4-hydroxybutyl)-3,5-dimethoxyanilino]quinoxaline-2-carboxamide is COc1cc(Nc2nc3ccccc3nc2C(N)=O)c(CCCCO)c(OC)c1.
What is the InChIKey of 3-[2-(4-hydroxybutyl)-3,5-dimethoxyanilino]quinoxaline-2-carboxamide?
The InChIKey is HMQXASNSOXDHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-28-13-11-17(14(7-5-6-10-26)18(12-13)29-2)25-21-19(20(22)27)23-15-8-3-4-9-16(15)24-21/h3-4,8-9,11-12,26H,5-7,10H2,1-2H3,(H2,22,27)(H,24,25).
What are the key properties of 3-[2-(4-hydroxybutyl)-3,5-dimethoxyanilino]quinoxaline-2-carboxamide?
3-[2-(4-hydroxybutyl)-3,5-dimethoxyanilino]quinoxaline-2-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxybutyl)-3,5-dimethoxyanilino]quinoxaline-2-carboxamide is sourced from PubChem (CID 122636232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).