3-[3-amino-4-(2,3-dihydro-1,4-benzoxazin-4-yl)phenyl]-4-methoxybutanoic acid

C19H22N2O4 — CID 122587503

IUPAC3-[3-amino-4-(2,3-dihydro-1,4-benzoxazin-4-yl)phenyl]-4-methoxybutanoic acid
SMILESCOCC(CC(=O)O)c1ccc(N2CCOc3ccccc32)c(N)c1
InChIInChI=1S/C19H22N2O4/c1-24-12-14(11-19(22)23)13-6-7-16(15(20)10-13)21-8-9-25-18-5-3-2-4-17(18)21/h2-7,10,14H,8-9,11-12,20H2,1H3,(H,22,23)
InChIKeyIXJVLIHDGGSIAN-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.00
Rot. Bonds6

About 3-[3-amino-4-(2,3-dihydro-1,4-benzoxazin-4-yl)phenyl]-4-methoxybutanoic acid

3-[3-amino-4-(2,3-dihydro-1,4-benzoxazin-4-yl)phenyl]-4-methoxybutanoic acid (PubChem CID 122587503) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[3-amino-4-(2,3-dihydro-1,4-benzoxazin-4-yl)phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-(2,3-dihydro-1,4-benzoxazin-4-yl)phenyl]-4-methoxybutanoic acid
PubChem CID122587503
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name3-[3-amino-4-(2,3-dihydro-1,4-benzoxazin-4-yl)phenyl]-4-methoxybutanoic acid
SMILESCOCC(CC(=O)O)c1ccc(N2CCOc3ccccc32)c(N)c1
InChIInChI=1S/C19H22N2O4/c1-24-12-14(11-19(22)23)13-6-7-16(15(20)10-13)21-8-9-25-18-5-3-2-4-17(18)21/h2-7,10,14H,8-9,11-12,20H2,1H3,(H,22,23)
InChIKeyIXJVLIHDGGSIAN-UHFFFAOYSA-N
XLogP3.00
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-amino-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid
CID 122586032
(3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
CID 146430884
2-(2,3-dihydro-1,4-benzoxazin-4-yl)aniline
CID 82391483
ethyl 3-[3-amino-4-(2,2-dimethylmorpholin-4-yl)phenyl]-4-methoxybutanoate
CID 122586896
(3R)-3-[3-amino-4-[(1R)-1-ethoxyethyl]phenyl]-4-methoxybutanoic acid
CID 146430925
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid
CID 82045596
4-(4-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine
CID 117007473
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3-methoxypropan-2-ol
CID 112706609
5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)thiophene-2-carboxamide
CID 20947629
3-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propanamide
CID 170876312
N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 53016747
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenoxyethyl]-2-methylpropanamide
CID 18340878

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-(2,3-dihydro-1,4-benzoxazin-4-yl)phenyl]-4-methoxybutanoic acid?
The IUPAC name of 3-[3-amino-4-(2,3-dihydro-1,4-benzoxazin-4-yl)phenyl]-4-methoxybutanoic acid (CID 122587503) is 3-[3-amino-4-(2,3-dihydro-1,4-benzoxazin-4-yl)phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for 3-[3-amino-4-(2,3-dihydro-1,4-benzoxazin-4-yl)phenyl]-4-methoxybutanoic acid?
The canonical SMILES for 3-[3-amino-4-(2,3-dihydro-1,4-benzoxazin-4-yl)phenyl]-4-methoxybutanoic acid is COCC(CC(=O)O)c1ccc(N2CCOc3ccccc32)c(N)c1.
What is the InChIKey of 3-[3-amino-4-(2,3-dihydro-1,4-benzoxazin-4-yl)phenyl]-4-methoxybutanoic acid?
The InChIKey is IXJVLIHDGGSIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-24-12-14(11-19(22)23)13-6-7-16(15(20)10-13)21-8-9-25-18-5-3-2-4-17(18)21/h2-7,10,14H,8-9,11-12,20H2,1H3,(H,22,23).
What are the key properties of 3-[3-amino-4-(2,3-dihydro-1,4-benzoxazin-4-yl)phenyl]-4-methoxybutanoic acid?
3-[3-amino-4-(2,3-dihydro-1,4-benzoxazin-4-yl)phenyl]-4-methoxybutanoic acid has a molecular weight of 342.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-(2,3-dihydro-1,4-benzoxazin-4-yl)phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 122587503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).