2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid

C14H18N2O4 — CID 82025758

IUPAC2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
SMILESCN(C)CCN1C(=O)C(CC(=O)O)Oc2ccccc21
InChIInChI=1S/C14H18N2O4/c1-15(2)7-8-16-10-5-3-4-6-11(10)20-12(14(16)19)9-13(17)18/h3-6,12H,7-9H2,1-2H3,(H,17,18)
InChIKeyUTBBABOVXPGNNG-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.82
Rot. Bonds5

About 2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid

2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid (PubChem CID 82025758) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
PubChem CID82025758
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
SMILESCN(C)CCN1C(=O)C(CC(=O)O)Oc2ccccc21
InChIInChI=1S/C14H18N2O4/c1-15(2)7-8-16-10-5-3-4-6-11(10)20-12(14(16)19)9-13(17)18/h3-6,12H,7-9H2,1-2H3,(H,17,18)
InChIKeyUTBBABOVXPGNNG-UHFFFAOYSA-N
XLogP0.82
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025800
2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid
CID 82025745
7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one
CID 82229388
methyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate
CID 97190408
3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid
CID 92942633
3-[3-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid
CID 92942632
2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid
CID 82025526
4-hexyl-2-propyl-1,4-benzoxazin-3-one
CID 71156433
2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025813
3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738101
(2R)-2,4-diethyl-1,4-benzoxazin-3-one
CID 140970605
2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025780

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid (CID 82025758) is 2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid is CN(C)CCN1C(=O)C(CC(=O)O)Oc2ccccc21.
What is the InChIKey of 2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The InChIKey is UTBBABOVXPGNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-15(2)7-8-16-10-5-3-4-6-11(10)20-12(14(16)19)9-13(17)18/h3-6,12H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid has a molecular weight of 278.31 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid is sourced from PubChem (CID 82025758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).