2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid

C15H21NO4 — CID 23053111

IUPAC2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid
SMILESCCOC(=O)CCN(CC(=O)O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H21NO4/c1-4-20-15(19)7-8-16(10-14(17)18)13-6-5-11(2)12(3)9-13/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyKYSAFFKXESWQHU-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.15
Rot. Bonds7

About 2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid

2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid (PubChem CID 23053111) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid
PubChem CID23053111
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid
SMILESCCOC(=O)CCN(CC(=O)O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H21NO4/c1-4-20-15(19)7-8-16(10-14(17)18)13-6-5-11(2)12(3)9-13/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyKYSAFFKXESWQHU-UHFFFAOYSA-N
XLogP2.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dibromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23053150
2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23053026
2-(3-chloro-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23052891
2-(3,4,5-tribromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23052904
2-(N-(3-ethoxy-3-oxopropyl)-2,3-difluoroanilino)acetic acid
CID 23052753
ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate
CID 102182276
2-(3-chloro-4-methyl-N-propylanilino)acetic acid
CID 83561354
ethyl 3-oxo-3-(N,3,4-trimethylanilino)propanoate
CID 115138487
2-(3-methyl-4-nitro-N-propylanilino)acetic acid
CID 61009102
ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate
CID 62007213
2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid
CID 60839570
2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid
CID 71150881

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid?
The IUPAC name of 2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid (CID 23053111) is 2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid.
What is the SMILES notation for 2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid?
The canonical SMILES for 2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid is CCOC(=O)CCN(CC(=O)O)c1ccc(C)c(C)c1.
What is the InChIKey of 2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid?
The InChIKey is KYSAFFKXESWQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-20-15(19)7-8-16(10-14(17)18)13-6-5-11(2)12(3)9-13/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,18).
What are the key properties of 2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid?
2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid has a molecular weight of 279.34 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid is sourced from PubChem (CID 23053111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).