2-[[4-[2-[N-(pyridine-2-carbonyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid

C24H23N3O5 — CID 58602771

IUPAC2-[[4-[2-[N-(pyridine-2-carbonyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OCCN2CCN(C(=O)c1ccccn1)c1ccccc1
InChIInChI=1S/C24H23N3O5/c28-22(29)17-32-21-11-6-10-20-23(21)31-16-15-26(20)13-14-27(18-7-2-1-3-8-18)24(30)19-9-4-5-12-25-19/h1-12H,13-17H2,(H,28,29)
InChIKeyYUXRVMWXIGMFSK-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.09
Rot. Bonds8

About 2-[[4-[2-[N-(pyridine-2-carbonyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid

2-[[4-[2-[N-(pyridine-2-carbonyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid (PubChem CID 58602771) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[[4-[2-[N-(pyridine-2-carbonyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-[N-(pyridine-2-carbonyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
PubChem CID58602771
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name2-[[4-[2-[N-(pyridine-2-carbonyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OCCN2CCN(C(=O)c1ccccn1)c1ccccc1
InChIInChI=1S/C24H23N3O5/c28-22(29)17-32-21-11-6-10-20-23(21)31-16-15-26(20)13-14-27(18-7-2-1-3-8-18)24(30)19-9-4-5-12-25-19/h1-12H,13-17H2,(H,28,29)
InChIKeyYUXRVMWXIGMFSK-UHFFFAOYSA-N
XLogP3.09
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[2-[N-(pyridine-2-carbonyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[4-[2-(N-(4-nitrobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 58602833
2-[[4-[2-[N-benzoyl-4-(trifluoromethoxy)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 58602777
2-[[4-[2-(4-bromo-N-(2-fluorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 58602823
2-[[4-[3-oxo-4-(N-phenylanilino)butyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 22449071
2-[[4-[2-(2,2-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 22448974
2-[[4-[2-[2-(2-phenylphenyl)ethylsulfonyl]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 141268314
methyl 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetate
CID 21349909
2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 11181284
2-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenoxy]acetamide
CID 39746115
2-[[1-[4-(N-phenylanilino)butyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid;2-[[1-[3-(N-phenylanilino)propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid
CID 159286198
2-[[5-[2-(N-benzoyl-3-methoxycarbonylanilino)ethyl]-2,3-dihydro-1-benzoxepin-9-yl]oxy]acetic acid
CID 142906332
4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 119134717

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[N-(pyridine-2-carbonyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-[2-[N-(pyridine-2-carbonyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid (CID 58602771) is 2-[[4-[2-[N-(pyridine-2-carbonyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-[2-[N-(pyridine-2-carbonyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-[2-[N-(pyridine-2-carbonyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid is O=C(O)COc1cccc2c1OCCN2CCN(C(=O)c1ccccn1)c1ccccc1.
What is the InChIKey of 2-[[4-[2-[N-(pyridine-2-carbonyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The InChIKey is YUXRVMWXIGMFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c28-22(29)17-32-21-11-6-10-20-23(21)31-16-15-26(20)13-14-27(18-7-2-1-3-8-18)24(30)19-9-4-5-12-25-19/h1-12H,13-17H2,(H,28,29).
What are the key properties of 2-[[4-[2-[N-(pyridine-2-carbonyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
2-[[4-[2-[N-(pyridine-2-carbonyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid has a molecular weight of 433.46 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[N-(pyridine-2-carbonyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid is sourced from PubChem (CID 58602771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).