methyl 4-(3-propyl-3,4-dihydro-2H-quinoxalin-1-yl)butanoate

C16H24N2O2 — CID 83513449

IUPACmethyl 4-(3-propyl-3,4-dihydro-2H-quinoxalin-1-yl)butanoate
SMILESCCCC1CN(CCCC(=O)OC)c2ccccc2N1
InChIInChI=1S/C16H24N2O2/c1-3-7-13-12-18(11-6-10-16(19)20-2)15-9-5-4-8-14(15)17-13/h4-5,8-9,13,17H,3,6-7,10-12H2,1-2H3
InChIKeyAILSBDWWEZBSDX-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.04
Rot. Bonds6

About methyl 4-(3-propyl-3,4-dihydro-2H-quinoxalin-1-yl)butanoate

methyl 4-(3-propyl-3,4-dihydro-2H-quinoxalin-1-yl)butanoate (PubChem CID 83513449) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 4-(3-propyl-3,4-dihydro-2H-quinoxalin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-propyl-3,4-dihydro-2H-quinoxalin-1-yl)butanoate
PubChem CID83513449
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 4-(3-propyl-3,4-dihydro-2H-quinoxalin-1-yl)butanoate
SMILESCCCC1CN(CCCC(=O)OC)c2ccccc2N1
InChIInChI=1S/C16H24N2O2/c1-3-7-13-12-18(11-6-10-16(19)20-2)15-9-5-4-8-14(15)17-13/h4-5,8-9,13,17H,3,6-7,10-12H2,1-2H3
InChIKeyAILSBDWWEZBSDX-UHFFFAOYSA-N
XLogP3.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-propyl-3,4-dihydro-2H-quinoxalin-1-yl)butanoate?
The IUPAC name of methyl 4-(3-propyl-3,4-dihydro-2H-quinoxalin-1-yl)butanoate (CID 83513449) is methyl 4-(3-propyl-3,4-dihydro-2H-quinoxalin-1-yl)butanoate.
What is the SMILES notation for methyl 4-(3-propyl-3,4-dihydro-2H-quinoxalin-1-yl)butanoate?
The canonical SMILES for methyl 4-(3-propyl-3,4-dihydro-2H-quinoxalin-1-yl)butanoate is CCCC1CN(CCCC(=O)OC)c2ccccc2N1.
What is the InChIKey of methyl 4-(3-propyl-3,4-dihydro-2H-quinoxalin-1-yl)butanoate?
The InChIKey is AILSBDWWEZBSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-7-13-12-18(11-6-10-16(19)20-2)15-9-5-4-8-14(15)17-13/h4-5,8-9,13,17H,3,6-7,10-12H2,1-2H3.
What are the key properties of methyl 4-(3-propyl-3,4-dihydro-2H-quinoxalin-1-yl)butanoate?
methyl 4-(3-propyl-3,4-dihydro-2H-quinoxalin-1-yl)butanoate has a molecular weight of 276.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-propyl-3,4-dihydro-2H-quinoxalin-1-yl)butanoate is sourced from PubChem (CID 83513449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).