3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoate

C22H27N2O4- — CID 59700573

IUPAC3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoate
SMILESCCOC(Cc1ccc(NCCCN2CCOc3ccccc32)cc1)C(=O)[O-]
InChIInChI=1S/C22H28N2O4/c1-2-27-21(22(25)26)16-17-8-10-18(11-9-17)23-12-5-13-24-14-15-28-20-7-4-3-6-19(20)24/h3-4,6-11,21,23H,2,5,12-16H2,1H3,(H,25,26)/p-1
InChIKeyUSOQPARFHFSEKW-UHFFFAOYSA-M
MW383.47 g/mol
LogP2.09
Rot. Bonds10

About 3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoate

3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoate (PubChem CID 59700573) has the molecular formula C22H27N2O4- and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoate.

Molecular Properties

Compound Name3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoate
PubChem CID59700573
Molecular FormulaC22H27N2O4-
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoate
SMILESCCOC(Cc1ccc(NCCCN2CCOc3ccccc32)cc1)C(=O)[O-]
InChIInChI=1S/C22H28N2O4/c1-2-27-21(22(25)26)16-17-8-10-18(11-9-17)23-12-5-13-24-14-15-28-20-7-4-3-6-19(20)24/h3-4,6-11,21,23H,2,5,12-16H2,1H3,(H,25,26)/p-1
InChIKeyUSOQPARFHFSEKW-UHFFFAOYSA-M
XLogP2.09
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

magnesium bis((2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate)
CID 69219915
(2S)-3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide
CID 10119660
magnesium bis(3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoate)
CID 69204862
[(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoyl]-(2-hydroxy-1-phenylethyl)azanium
CID 142234931
sodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate
CID 23671232
sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate
CID 23679094
[3-[3-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 87733618
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoic acid
CID 69204841
methyl 3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]phenyl]-2-ethoxypropaneperoxoate
CID 143039534
ethyl 2-methoxy-3-[4-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate
CID 77237917
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
(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 59905798

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoate?
The IUPAC name of 3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoate (CID 59700573) is 3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoate.
What is the SMILES notation for 3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoate?
The canonical SMILES for 3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoate is CCOC(Cc1ccc(NCCCN2CCOc3ccccc32)cc1)C(=O)[O-].
What is the InChIKey of 3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoate?
The InChIKey is USOQPARFHFSEKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28N2O4/c1-2-27-21(22(25)26)16-17-8-10-18(11-9-17)23-12-5-13-24-14-15-28-20-7-4-3-6-19(20)24/h3-4,6-11,21,23H,2,5,12-16H2,1H3,(H,25,26)/p-1.
What are the key properties of 3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoate?
3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoate has a molecular weight of 383.47 g/mol, XLogP of 2.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 59700573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).