7-amino-6-(dodecylamino)-3-(hydroxymethyl)-1H-quinoxalin-2-one

C21H34N4O2 — CID 11394720

IUPAC7-amino-6-(dodecylamino)-3-(hydroxymethyl)-1H-quinoxalin-2-one
SMILESCCCCCCCCCCCCNc1cc2nc(CO)c(=O)[nH]c2cc1N
InChIInChI=1S/C21H34N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-23-17-14-19-18(13-16(17)22)25-21(27)20(15-26)24-19/h13-14,23,26H,2-12,15,22H2,1H3,(H,25,27)
InChIKeyJJKUHJUCGBSQBI-UHFFFAOYSA-N
MW374.53 g/mol
LogP4.33
Rot. Bonds13

About 7-amino-6-(dodecylamino)-3-(hydroxymethyl)-1H-quinoxalin-2-one

7-amino-6-(dodecylamino)-3-(hydroxymethyl)-1H-quinoxalin-2-one (PubChem CID 11394720) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 7-amino-6-(dodecylamino)-3-(hydroxymethyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name7-amino-6-(dodecylamino)-3-(hydroxymethyl)-1H-quinoxalin-2-one
PubChem CID11394720
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name7-amino-6-(dodecylamino)-3-(hydroxymethyl)-1H-quinoxalin-2-one
SMILESCCCCCCCCCCCCNc1cc2nc(CO)c(=O)[nH]c2cc1N
InChIInChI=1S/C21H34N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-23-17-14-19-18(13-16(17)22)25-21(27)20(15-26)24-19/h13-14,23,26H,2-12,15,22H2,1H3,(H,25,27)
InChIKeyJJKUHJUCGBSQBI-UHFFFAOYSA-N
XLogP4.33
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(dodecylamino)-3-(hydroxymethyl)-1H-quinoxalin-2-one?
The IUPAC name of 7-amino-6-(dodecylamino)-3-(hydroxymethyl)-1H-quinoxalin-2-one (CID 11394720) is 7-amino-6-(dodecylamino)-3-(hydroxymethyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 7-amino-6-(dodecylamino)-3-(hydroxymethyl)-1H-quinoxalin-2-one?
The canonical SMILES for 7-amino-6-(dodecylamino)-3-(hydroxymethyl)-1H-quinoxalin-2-one is CCCCCCCCCCCCNc1cc2nc(CO)c(=O)[nH]c2cc1N.
What is the InChIKey of 7-amino-6-(dodecylamino)-3-(hydroxymethyl)-1H-quinoxalin-2-one?
The InChIKey is JJKUHJUCGBSQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-23-17-14-19-18(13-16(17)22)25-21(27)20(15-26)24-19/h13-14,23,26H,2-12,15,22H2,1H3,(H,25,27).
What are the key properties of 7-amino-6-(dodecylamino)-3-(hydroxymethyl)-1H-quinoxalin-2-one?
7-amino-6-(dodecylamino)-3-(hydroxymethyl)-1H-quinoxalin-2-one has a molecular weight of 374.53 g/mol, XLogP of 4.33, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(dodecylamino)-3-(hydroxymethyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 11394720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).