2-[2-hydroxyethyl-[3-[[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]amino]propyl]amino]ethanol

C24H30N4O3 — CID 134112470

IUPAC2-[2-hydroxyethyl-[3-[[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]amino]propyl]amino]ethanol
SMILESCOc1ccc(/C=C/c2nc3ccccc3nc2NCCCN(CCO)CCO)cc1
InChIInChI=1S/C24H30N4O3/c1-31-20-10-7-19(8-11-20)9-12-23-24(27-22-6-3-2-5-21(22)26-23)25-13-4-14-28(15-17-29)16-18-30/h2-3,5-12,29-30H,4,13-18H2,1H3,(H,25,27)/b12-9+
InChIKeyLKQSUXNYXWMRCT-FMIVXFBMSA-N
MW422.53 g/mol
LogP2.90
Rot. Bonds12

About 2-[2-hydroxyethyl-[3-[[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]amino]propyl]amino]ethanol

2-[2-hydroxyethyl-[3-[[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]amino]propyl]amino]ethanol (PubChem CID 134112470) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[3-[[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]amino]propyl]amino]ethanol.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[3-[[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]amino]propyl]amino]ethanol
PubChem CID134112470
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name2-[2-hydroxyethyl-[3-[[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]amino]propyl]amino]ethanol
SMILESCOc1ccc(/C=C/c2nc3ccccc3nc2NCCCN(CCO)CCO)cc1
InChIInChI=1S/C24H30N4O3/c1-31-20-10-7-19(8-11-20)9-12-23-24(27-22-6-3-2-5-21(22)26-23)25-13-4-14-28(15-17-29)16-18-30/h2-3,5-12,29-30H,4,13-18H2,1H3,(H,25,27)/b12-9+
InChIKeyLKQSUXNYXWMRCT-FMIVXFBMSA-N
XLogP2.90
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.90
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 2-[2-hydroxyethyl-[3-[[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]amino]propyl]amino]ethanol?
The IUPAC name of 2-[2-hydroxyethyl-[3-[[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]amino]propyl]amino]ethanol (CID 134112470) is 2-[2-hydroxyethyl-[3-[[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]amino]propyl]amino]ethanol.
What is the SMILES notation for 2-[2-hydroxyethyl-[3-[[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]amino]propyl]amino]ethanol?
The canonical SMILES for 2-[2-hydroxyethyl-[3-[[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]amino]propyl]amino]ethanol is COc1ccc(/C=C/c2nc3ccccc3nc2NCCCN(CCO)CCO)cc1.
What is the InChIKey of 2-[2-hydroxyethyl-[3-[[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]amino]propyl]amino]ethanol?
The InChIKey is LKQSUXNYXWMRCT-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-31-20-10-7-19(8-11-20)9-12-23-24(27-22-6-3-2-5-21(22)26-23)25-13-4-14-28(15-17-29)16-18-30/h2-3,5-12,29-30H,4,13-18H2,1H3,(H,25,27)/b12-9+.
What are the key properties of 2-[2-hydroxyethyl-[3-[[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]amino]propyl]amino]ethanol?
2-[2-hydroxyethyl-[3-[[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]amino]propyl]amino]ethanol has a molecular weight of 422.53 g/mol, XLogP of 2.90, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-[3-[[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]amino]propyl]amino]ethanol is sourced from PubChem (CID 134112470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).