2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid

C21H26N2O4 — CID 11773102

IUPAC2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid
SMILESCCC(NCc1ccc(OCCN2CCOc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C21H26N2O4/c1-2-18(21(24)25)22-15-16-7-9-17(10-8-16)26-13-11-23-12-14-27-20-6-4-3-5-19(20)23/h3-10,18,22H,2,11-15H2,1H3,(H,24,25)
InChIKeyQAKZKLJWEZRFNT-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.92
Rot. Bonds9

About 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid

2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid (PubChem CID 11773102) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid
PubChem CID11773102
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid
SMILESCCC(NCc1ccc(OCCN2CCOc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C21H26N2O4/c1-2-18(21(24)25)22-15-16-7-9-17(10-8-16)26-13-11-23-12-14-27-20-6-4-3-5-19(20)23/h3-10,18,22H,2,11-15H2,1H3,(H,24,25)
InChIKeyQAKZKLJWEZRFNT-UHFFFAOYSA-N
XLogP2.92
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid
CID 22593914
sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate
CID 23679094
sodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate
CID 23671232
2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid
CID 69311260
sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate
CID 20671817
2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid
CID 139909368
3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 159423335
methyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 11575509
ethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate
CID 140524747
3-[6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid
CID 22593910
4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine
CID 59963099
N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-3-phenoxypropanamide
CID 110729890

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid?
The IUPAC name of 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid (CID 11773102) is 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid.
What is the SMILES notation for 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid?
The canonical SMILES for 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid is CCC(NCc1ccc(OCCN2CCOc3ccccc32)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid?
The InChIKey is QAKZKLJWEZRFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-2-18(21(24)25)22-15-16-7-9-17(10-8-16)26-13-11-23-12-14-27-20-6-4-3-5-19(20)23/h3-10,18,22H,2,11-15H2,1H3,(H,24,25).
What are the key properties of 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid?
2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid has a molecular weight of 370.45 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid is sourced from PubChem (CID 11773102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).