2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid

C15H20N2O4 — CID 82025800

IUPAC2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
SMILESCc1ccc2c(c1)OC(CC(=O)O)C(=O)N2CCN(C)C
InChIInChI=1S/C15H20N2O4/c1-10-4-5-11-12(8-10)21-13(9-14(18)19)15(20)17(11)7-6-16(2)3/h4-5,8,13H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyDTCGTTAVXJRPJO-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.13
Rot. Bonds5

About 2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid

2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid (PubChem CID 82025800) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
PubChem CID82025800
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
SMILESCc1ccc2c(c1)OC(CC(=O)O)C(=O)N2CCN(C)C
InChIInChI=1S/C15H20N2O4/c1-10-4-5-11-12(8-10)21-13(9-14(18)19)15(20)17(11)7-6-16(2)3/h4-5,8,13H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyDTCGTTAVXJRPJO-UHFFFAOYSA-N
XLogP1.13
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025758
2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025780
2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid
CID 82025526
4-ethyl-7-methyl-2-(2-oxopentyl)-1,4-benzoxazin-3-one
CID 144704127
7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one
CID 82229388
2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 94063588
2-[7-methyl-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
CID 19044541
4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one
CID 82142370
2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025813
7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one
CID 82338672
2-(2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 53016064
3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid
CID 82032784

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid (CID 82025800) is 2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid is Cc1ccc2c(c1)OC(CC(=O)O)C(=O)N2CCN(C)C.
What is the InChIKey of 2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The InChIKey is DTCGTTAVXJRPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10-4-5-11-12(8-10)21-13(9-14(18)19)15(20)17(11)7-6-16(2)3/h4-5,8,13H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid has a molecular weight of 292.34 g/mol, XLogP of 1.13, 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]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid is sourced from PubChem (CID 82025800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).