2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)-2-ethylbutanoic acid

C18H27NO3 — CID 82162521

IUPAC2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)-2-ethylbutanoic acid
SMILESCCC1(CC)CN(C(CC)(CC)C(=O)O)c2ccccc2O1
InChIInChI=1S/C18H27NO3/c1-5-17(6-2)13-19(18(7-3,8-4)16(20)21)14-11-9-10-12-15(14)22-17/h9-12H,5-8,13H2,1-4H3,(H,20,21)
InChIKeyOSAGIWKXMYNRQS-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.09
Rot. Bonds6

About 2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)-2-ethylbutanoic acid

2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)-2-ethylbutanoic acid (PubChem CID 82162521) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)-2-ethylbutanoic acid
PubChem CID82162521
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)-2-ethylbutanoic acid
SMILESCCC1(CC)CN(C(CC)(CC)C(=O)O)c2ccccc2O1
InChIInChI=1S/C18H27NO3/c1-5-17(6-2)13-19(18(7-3,8-4)16(20)21)14-11-9-10-12-15(14)22-17/h9-12H,5-8,13H2,1-4H3,(H,20,21)
InChIKeyOSAGIWKXMYNRQS-UHFFFAOYSA-N
XLogP4.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82162497
2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82162526
2-benzylsulfanyl-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133235655
2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)butanoic acid
CID 82162527
2-benzyl-2-piperazin-1-ylbutanoic acid
CID 79008570
2-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-N,N-dimethylacetamide
CID 167943287
4-tert-butyl-2-methyl-2-propyl-3H-1,4-benzoxazine
CID 143180590
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)propanamide
CID 133160348
2,2-diethyl-4,4-dimethyl-3H-chromene
CID 146403608
3-[2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)ethoxy]aniline
CID 82162518
2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82162170
4-[2-(azetidin-3-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 64611607

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)-2-ethylbutanoic acid?
The IUPAC name of 2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)-2-ethylbutanoic acid (CID 82162521) is 2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)-2-ethylbutanoic acid?
The canonical SMILES for 2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)-2-ethylbutanoic acid is CCC1(CC)CN(C(CC)(CC)C(=O)O)c2ccccc2O1.
What is the InChIKey of 2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)-2-ethylbutanoic acid?
The InChIKey is OSAGIWKXMYNRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-5-17(6-2)13-19(18(7-3,8-4)16(20)21)14-11-9-10-12-15(14)22-17/h9-12H,5-8,13H2,1-4H3,(H,20,21).
What are the key properties of 2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)-2-ethylbutanoic acid?
2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)-2-ethylbutanoic acid has a molecular weight of 305.42 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)-2-ethylbutanoic acid is sourced from PubChem (CID 82162521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).