3-[3-amino-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid

C17H26N2O4 — CID 122586032

IUPAC3-[3-amino-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid
SMILESCCC1COCCN1c1ccc(C(COC)CC(=O)O)cc1N
InChIInChI=1S/C17H26N2O4/c1-3-14-11-23-7-6-19(14)16-5-4-12(8-15(16)18)13(10-22-2)9-17(20)21/h4-5,8,13-14H,3,6-7,9-11,18H2,1-2H3,(H,20,21)
InChIKeyYWCCKYPKZULNKJ-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.09
Rot. Bonds7

About 3-[3-amino-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid

3-[3-amino-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid (PubChem CID 122586032) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[3-amino-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid
PubChem CID122586032
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name3-[3-amino-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid
SMILESCCC1COCCN1c1ccc(C(COC)CC(=O)O)cc1N
InChIInChI=1S/C17H26N2O4/c1-3-14-11-23-7-6-19(14)16-5-4-12(8-15(16)18)13(10-22-2)9-17(20)21/h4-5,8,13-14H,3,6-7,9-11,18H2,1-2H3,(H,20,21)
InChIKeyYWCCKYPKZULNKJ-UHFFFAOYSA-N
XLogP2.09
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.09
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

(3S)-3-[3-(4-cyano-3-fluoroanilino)-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid
CID 122587105
(3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
CID 146430884
3-amino-4-(3-ethylmorpholin-4-yl)-N-methylbenzamide
CID 82989331
(3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid
CID 122587029
methyl 5-amino-2-(3-ethylmorpholin-4-yl)benzoate
CID 61305378
(1R)-1-[3-chloro-4-(3-ethylmorpholin-4-yl)phenyl]ethanol
CID 55183017
ethyl 3-[3-amino-4-(2,2-dimethylmorpholin-4-yl)phenyl]-4-methoxybutanoate
CID 122586896
(1S)-1-[4-(3-ethylmorpholin-4-yl)-3-fluorophenyl]ethanol
CID 78939791
4-bromo-2-(3-ethylmorpholin-4-yl)aniline
CID 65343373
3-(difluoromethyl)-4-(3-ethylmorpholin-4-yl)aniline
CID 63735289
1-[2-[(3R)-3-ethylmorpholin-4-yl]phenyl]ethanone
CID 5325728
2-amino-4-bromo-5-(3-ethylmorpholin-4-yl)benzamide
CID 114278280

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid?
The IUPAC name of 3-[3-amino-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid (CID 122586032) is 3-[3-amino-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for 3-[3-amino-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid?
The canonical SMILES for 3-[3-amino-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid is CCC1COCCN1c1ccc(C(COC)CC(=O)O)cc1N.
What is the InChIKey of 3-[3-amino-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid?
The InChIKey is YWCCKYPKZULNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-3-14-11-23-7-6-19(14)16-5-4-12(8-15(16)18)13(10-22-2)9-17(20)21/h4-5,8,13-14H,3,6-7,9-11,18H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-amino-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid?
3-[3-amino-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid has a molecular weight of 322.41 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 122586032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).