2-[6-[2-(butan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid

C16H24N2O3 — CID 82262013

IUPAC2-[6-[2-(butan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
SMILESCCC(C)NCCc1ccc2c(c1)N(CC(=O)O)CCO2
InChIInChI=1S/C16H24N2O3/c1-3-12(2)17-7-6-13-4-5-15-14(10-13)18(8-9-21-15)11-16(19)20/h4-5,10,12,17H,3,6-9,11H2,1-2H3,(H,19,20)
InChIKeyXBMOAKCVSNFKCY-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.90
Rot. Bonds7

About 2-[6-[2-(butan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid

2-[6-[2-(butan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 82262013) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[6-[2-(butan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-(butan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
PubChem CID82262013
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[6-[2-(butan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
SMILESCCC(C)NCCc1ccc2c(c1)N(CC(=O)O)CCO2
InChIInChI=1S/C16H24N2O3/c1-3-12(2)17-7-6-13-4-5-15-14(10-13)18(8-9-21-15)11-16(19)20/h4-5,10,12,17H,3,6-9,11H2,1-2H3,(H,19,20)
InChIKeyXBMOAKCVSNFKCY-UHFFFAOYSA-N
XLogP1.90
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-[2-(dipropylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416691
2-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416696
2-[6-[2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416692
methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate
CID 82533696
2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanamine
CID 82340042
1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 47216305
2-[6-(2-morpholin-4-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416704
2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416706
2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 82261439
N-[2-(3,4-dichlorophenyl)ethyl]butan-2-amine
CID 63046656
(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid
CID 122037040
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-hydroxy-4-methylpentyl)acetamide
CID 111540254

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(butan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[6-[2-(butan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid (CID 82262013) is 2-[6-[2-(butan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-(butan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[6-[2-(butan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid is CCC(C)NCCc1ccc2c(c1)N(CC(=O)O)CCO2.
What is the InChIKey of 2-[6-[2-(butan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is XBMOAKCVSNFKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-12(2)17-7-6-13-4-5-15-14(10-13)18(8-9-21-15)11-16(19)20/h4-5,10,12,17H,3,6-9,11H2,1-2H3,(H,19,20).
What are the key properties of 2-[6-[2-(butan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid?
2-[6-[2-(butan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 292.38 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(butan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 82262013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).