2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)butanoic acid

C17H25NO3 — CID 82162527

IUPAC2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)butanoic acid
SMILESCCC(C(=O)O)N1CC(CC)(CC)Oc2ccc(C)cc21
InChIInChI=1S/C17H25NO3/c1-5-13(16(19)20)18-11-17(6-2,7-3)21-15-9-8-12(4)10-14(15)18/h8-10,13H,5-7,11H2,1-4H3,(H,19,20)
InChIKeyHGDMKLQCNMZNPR-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.62
Rot. Bonds5

About 2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)butanoic acid

2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)butanoic acid (PubChem CID 82162527) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)butanoic acid.

Molecular Properties

Compound Name2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)butanoic acid
PubChem CID82162527
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)butanoic acid
SMILESCCC(C(=O)O)N1CC(CC)(CC)Oc2ccc(C)cc21
InChIInChI=1S/C17H25NO3/c1-5-13(16(19)20)18-11-17(6-2,7-3)21-15-9-8-12(4)10-14(15)18/h8-10,13H,5-7,11H2,1-4H3,(H,19,20)
InChIKeyHGDMKLQCNMZNPR-UHFFFAOYSA-N
XLogP3.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82162526
3-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)propan-1-ol
CID 82162538
2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butanoic acid
CID 43808966
2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82162497
(4R)-2-ethyl-6-methyl-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol
CID 104950454
2-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 82025451
2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-6-ol
CID 82162195
2-(6-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 82142670
2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)-2-ethylbutanoic acid
CID 82162521
(2R)-2-[(4R)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]butanehydrazide
CID 125044444
(2S)-2-[(4R)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]hexanoic acid
CID 125044403
2-(2,2-diethyl-6-hydroxy-3H-1,4-benzoxazin-4-yl)acetonitrile
CID 82162571

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)butanoic acid?
The IUPAC name of 2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)butanoic acid (CID 82162527) is 2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)butanoic acid.
What is the SMILES notation for 2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)butanoic acid?
The canonical SMILES for 2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)butanoic acid is CCC(C(=O)O)N1CC(CC)(CC)Oc2ccc(C)cc21.
What is the InChIKey of 2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)butanoic acid?
The InChIKey is HGDMKLQCNMZNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-13(16(19)20)18-11-17(6-2,7-3)21-15-9-8-12(4)10-14(15)18/h8-10,13H,5-7,11H2,1-4H3,(H,19,20).
What are the key properties of 2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)butanoic acid?
2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)butanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)butanoic acid is sourced from PubChem (CID 82162527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).