3-[N-[3-(2-methoxyethoxy)propyl]-4-methylanilino]propanoic acid

C16H25NO4 — CID 103410820

IUPAC3-[N-[3-(2-methoxyethoxy)propyl]-4-methylanilino]propanoic acid
SMILESCOCCOCCCN(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C16H25NO4/c1-14-4-6-15(7-5-14)17(10-8-16(18)19)9-3-11-21-13-12-20-2/h4-7H,3,8-13H2,1-2H3,(H,18,19)
InChIKeyTZGIISNXLGYACY-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.33
Rot. Bonds11

About 3-[N-[3-(2-methoxyethoxy)propyl]-4-methylanilino]propanoic acid

3-[N-[3-(2-methoxyethoxy)propyl]-4-methylanilino]propanoic acid (PubChem CID 103410820) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[N-[3-(2-methoxyethoxy)propyl]-4-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[3-(2-methoxyethoxy)propyl]-4-methylanilino]propanoic acid
PubChem CID103410820
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name3-[N-[3-(2-methoxyethoxy)propyl]-4-methylanilino]propanoic acid
SMILESCOCCOCCCN(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C16H25NO4/c1-14-4-6-15(7-5-14)17(10-8-16(18)19)9-3-11-21-13-12-20-2/h4-7H,3,8-13H2,1-2H3,(H,18,19)
InChIKeyTZGIISNXLGYACY-UHFFFAOYSA-N
XLogP2.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[N-[3-(2-methoxyethoxy)propyl]anilino]butanoic acid
CID 103410825
3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid
CID 115514606
2-[N-(2-methoxyethyl)-4-methylanilino]acetic acid
CID 60839571
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394
3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
CID 54925474
3-[N-(2-butoxyethyl)anilino]propanoic acid
CID 61483721
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid
CID 60872837
N,N-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]aniline
CID 169196905
3-[4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]anilino]propanoic acid
CID 107530294

Frequently Asked Questions

What is the IUPAC name of 3-[N-[3-(2-methoxyethoxy)propyl]-4-methylanilino]propanoic acid?
The IUPAC name of 3-[N-[3-(2-methoxyethoxy)propyl]-4-methylanilino]propanoic acid (CID 103410820) is 3-[N-[3-(2-methoxyethoxy)propyl]-4-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-[3-(2-methoxyethoxy)propyl]-4-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-[3-(2-methoxyethoxy)propyl]-4-methylanilino]propanoic acid is COCCOCCCN(CCC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-[N-[3-(2-methoxyethoxy)propyl]-4-methylanilino]propanoic acid?
The InChIKey is TZGIISNXLGYACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-14-4-6-15(7-5-14)17(10-8-16(18)19)9-3-11-21-13-12-20-2/h4-7H,3,8-13H2,1-2H3,(H,18,19).
What are the key properties of 3-[N-[3-(2-methoxyethoxy)propyl]-4-methylanilino]propanoic acid?
3-[N-[3-(2-methoxyethoxy)propyl]-4-methylanilino]propanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.33, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[3-(2-methoxyethoxy)propyl]-4-methylanilino]propanoic acid is sourced from PubChem (CID 103410820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).