2-(2-aminoethyl)-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid

C19H20N2O5 — CID 137356115

IUPAC2-(2-aminoethyl)-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
SMILESCOc1ccc(CN2C(=O)C(CCN)Oc3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C19H20N2O5/c1-25-14-5-2-12(3-6-14)11-21-15-10-13(19(23)24)4-7-16(15)26-17(8-9-20)18(21)22/h2-7,10,17H,8-9,11,20H2,1H3,(H,23,24)
InChIKeyDIOUQNJUTUIHHD-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.04
Rot. Bonds6

About 2-(2-aminoethyl)-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid

2-(2-aminoethyl)-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid (PubChem CID 137356115) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-(2-aminoethyl)-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminoethyl)-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
PubChem CID137356115
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name2-(2-aminoethyl)-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
SMILESCOc1ccc(CN2C(=O)C(CCN)Oc3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C19H20N2O5/c1-25-14-5-2-12(3-6-14)11-21-15-10-13(19(23)24)4-7-16(15)26-17(8-9-20)18(21)22/h2-7,10,17H,8-9,11,20H2,1H3,(H,23,24)
InChIKeyDIOUQNJUTUIHHD-UHFFFAOYSA-N
XLogP2.04
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(2-aminoethyl)-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid with MolForge

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Related Compounds

4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265
2-benzyl-N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645868
methyl 2-(2-aminoethyl)-4-ethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 145271121
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833
4-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 147148342
4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057912
1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid
CID 151920961
4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 137356221
1-[(4-methoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 80502819
4-[(4-methoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122437943
3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]-3H-quinoxalin-2-one
CID 70055125

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid?
The IUPAC name of 2-(2-aminoethyl)-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid (CID 137356115) is 2-(2-aminoethyl)-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for 2-(2-aminoethyl)-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for 2-(2-aminoethyl)-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid is COc1ccc(CN2C(=O)C(CCN)Oc3ccc(C(=O)O)cc32)cc1.
What is the InChIKey of 2-(2-aminoethyl)-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is DIOUQNJUTUIHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-25-14-5-2-12(3-6-14)11-21-15-10-13(19(23)24)4-7-16(15)26-17(8-9-20)18(21)22/h2-7,10,17H,8-9,11,20H2,1H3,(H,23,24).
What are the key properties of 2-(2-aminoethyl)-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid?
2-(2-aminoethyl)-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 356.38 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 137356115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).