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

C16H24N2O4 — CID 95416696

IUPAC2-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
SMILESCCN(CCO)CCc1ccc2c(c1)N(CC(=O)O)CCO2
InChIInChI=1S/C16H24N2O4/c1-2-17(7-9-19)6-5-13-3-4-15-14(11-13)18(8-10-22-15)12-16(20)21/h3-4,11,19H,2,5-10,12H2,1H3,(H,20,21)
InChIKeyPBTZPXQWINSLDF-UHFFFAOYSA-N
MW308.38 g/mol
LogP0.83
Rot. Bonds8

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

2-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 95416696) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
PubChem CID95416696
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name2-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
SMILESCCN(CCO)CCc1ccc2c(c1)N(CC(=O)O)CCO2
InChIInChI=1S/C16H24N2O4/c1-2-17(7-9-19)6-5-13-3-4-15-14(11-13)18(8-10-22-15)12-16(20)21/h3-4,11,19H,2,5-10,12H2,1H3,(H,20,21)
InChIKeyPBTZPXQWINSLDF-UHFFFAOYSA-N
XLogP0.83
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid with MolForge

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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-(butan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 82262013
2-[6-[2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416692
2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanamine
CID 82340042
methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate
CID 82533696
2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416706
2-[6-(2-morpholin-4-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416704
2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propyl-ethylamino]ethanol
CID 82071470
butanedioic acid;N-[2-(4-naphthalen-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethyl]-N-propylpropan-1-amine
CID 21108213
[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
CID 82057953
2-(6-ethyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
CID 82142565
2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82142563

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid (CID 95416696) is 2-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid is CCN(CCO)CCc1ccc2c(c1)N(CC(=O)O)CCO2.
What is the InChIKey of 2-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is PBTZPXQWINSLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-2-17(7-9-19)6-5-13-3-4-15-14(11-13)18(8-10-22-15)12-16(20)21/h3-4,11,19H,2,5-10,12H2,1H3,(H,20,21).
What are the key properties of 2-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid?
2-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 308.38 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 95416696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).