4-benzyl-2-tert-butyl-2,3-dihydroquinoxaline-1-carboxylic acid

C20H24N2O2 — CID 170157018

IUPAC4-benzyl-2-tert-butyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(C)(C)C1CN(Cc2ccccc2)c2ccccc2N1C(=O)O
InChIInChI=1S/C20H24N2O2/c1-20(2,3)18-14-21(13-15-9-5-4-6-10-15)16-11-7-8-12-17(16)22(18)19(23)24/h4-12,18H,13-14H2,1-3H3,(H,23,24)
InChIKeyFRKAYCQKNKUNFV-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.61
Rot. Bonds2

About 4-benzyl-2-tert-butyl-2,3-dihydroquinoxaline-1-carboxylic acid

4-benzyl-2-tert-butyl-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 170157018) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-benzyl-2-tert-butyl-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-2-tert-butyl-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID170157018
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name4-benzyl-2-tert-butyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(C)(C)C1CN(Cc2ccccc2)c2ccccc2N1C(=O)O
InChIInChI=1S/C20H24N2O2/c1-20(2,3)18-14-21(13-15-9-5-4-6-10-15)16-11-7-8-12-17(16)22(18)19(23)24/h4-12,18H,13-14H2,1-3H3,(H,23,24)
InChIKeyFRKAYCQKNKUNFV-UHFFFAOYSA-N
XLogP4.61
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-1-benzyl-3,4-dihydro-2H-quinolin-3-yl]ethanone
CID 22882347
1-benzyl-3-propan-2-yl-3,4-dihydro-2H-quinoline
CID 171430341
tert-butyl (2R)-4-benzyl-2-(chloromethyl)-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate
CID 134846448
1-[(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079699
1-benzyl-3,4-dihydro-2H-quinolin-3-amine;2,2,2-trifluoroacetic acid
CID 161163508
1-(1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(4-methylcyclohexyl)butan-1-one
CID 166327436
1-[(4-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565498
3-acetyl-1-benzylazetidin-2-one
CID 13222627
1-[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079828
ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
(5S)-1-benzyl-5-tert-butylpyrrolidin-2-one
CID 141337970
3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid
CID 82025085

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-tert-butyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of 4-benzyl-2-tert-butyl-2,3-dihydroquinoxaline-1-carboxylic acid (CID 170157018) is 4-benzyl-2-tert-butyl-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for 4-benzyl-2-tert-butyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for 4-benzyl-2-tert-butyl-2,3-dihydroquinoxaline-1-carboxylic acid is CC(C)(C)C1CN(Cc2ccccc2)c2ccccc2N1C(=O)O.
What is the InChIKey of 4-benzyl-2-tert-butyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is FRKAYCQKNKUNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-20(2,3)18-14-21(13-15-9-5-4-6-10-15)16-11-7-8-12-17(16)22(18)19(23)24/h4-12,18H,13-14H2,1-3H3,(H,23,24).
What are the key properties of 4-benzyl-2-tert-butyl-2,3-dihydroquinoxaline-1-carboxylic acid?
4-benzyl-2-tert-butyl-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 324.42 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-tert-butyl-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 170157018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).