4-[[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzoic acid

C18H16N2O5 — CID 2526829

IUPAC4-[[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(CN1C(=O)COc2ccccc21)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H16N2O5/c21-16(19-9-12-5-7-13(8-6-12)18(23)24)10-20-14-3-1-2-4-15(14)25-11-17(20)22/h1-8H,9-11H2,(H,19,21)(H,23,24)
InChIKeyBXGZDQAFFSEREH-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.43
Rot. Bonds5

About 4-[[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzoic acid

4-[[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 2526829) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 4-[[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzoic acid
PubChem CID2526829
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name4-[[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(CN1C(=O)COc2ccccc21)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H16N2O5/c21-16(19-9-12-5-7-13(8-6-12)18(23)24)10-20-14-3-1-2-4-15(14)25-11-17(20)22/h1-8H,9-11H2,(H,19,21)(H,23,24)
InChIKeyBXGZDQAFFSEREH-UHFFFAOYSA-N
XLogP1.43
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}benzamide
CID 13318464
methyl 4-[(Z)-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene)methyl]benzoate
CID 24762081
4-Acetyl-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-benzamide
CID 11761374
(E)-3-(4-formylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide;oxalic acid
CID 44350842
N-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-4-ethynylbenzamide
CID 44436600
4-(dimethylamino)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid
CID 51354562
4-(2-fluoroethoxy)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid
CID 51354854
4-{[4-(2-Methoxyphenyl)piperazin-1-yl]methyl}benzoic acid
CID 698094
4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 2273251
2-Methyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3227578
2-{[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)amino]carbonyl}benzenecarboxylic acid
CID 3380263
N-(2-methoxyphenyl)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)oxy]acetamide
CID 7385118

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzoic acid (CID 2526829) is 4-[[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzoic acid is O=C(CN1C(=O)COc2ccccc21)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is BXGZDQAFFSEREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c21-16(19-9-12-5-7-13(8-6-12)18(23)24)10-20-14-3-1-2-4-15(14)25-11-17(20)22/h1-8H,9-11H2,(H,19,21)(H,23,24).
What are the key properties of 4-[[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzoic acid?
4-[[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzoic acid has a molecular weight of 340.34 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 2526829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).