2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid

C15H21NO4 — CID 103252914

IUPAC2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid
SMILESCCOC(=O)CCCNCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-2-20-15(19)4-3-9-16-11-13-7-5-12(6-8-13)10-14(17)18/h5-8,16H,2-4,9-11H2,1H3,(H,17,18)
InChIKeyABIASSUQDWSDRL-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.75
Rot. Bonds9

About 2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid

2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid (PubChem CID 103252914) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid
PubChem CID103252914
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid
SMILESCCOC(=O)CCCNCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-2-20-15(19)4-3-9-16-11-13-7-5-12(6-8-13)10-14(17)18/h5-8,16H,2-4,9-11H2,1H3,(H,17,18)
InChIKeyABIASSUQDWSDRL-UHFFFAOYSA-N
XLogP1.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353
ethyl 5-(benzylamino)pentanoate;hydrochloride
CID 6602878
ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate
CID 79984845
ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate
CID 66473246
methyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate
CID 129315330
2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid
CID 103248106
2-[4-(propylaminomethyl)phenyl]acetic acid
CID 103235096
ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate
CID 64580460
ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate
CID 60648259
ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate
CID 64580647
ethyl 6-[4-(propylaminomethyl)phenoxy]hexanoate
CID 70696698

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid (CID 103252914) is 2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid is CCOC(=O)CCCNCc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid?
The InChIKey is ABIASSUQDWSDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-20-15(19)4-3-9-16-11-13-7-5-12(6-8-13)10-14(17)18/h5-8,16H,2-4,9-11H2,1H3,(H,17,18).
What are the key properties of 2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid?
2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 103252914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).